diff --git a/.gitignore b/.gitignore index d9b88844..75f0b322 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,8 @@ +# OS and editor files +.DS_Store +.vscode/ +.idea/ + # Jupyter NB checkpoints .ipynb_checkpoints @@ -5,41 +10,43 @@ __pycache__/ *.py[cod] -# NumPy binary files -data*/*.npy +# NumPy/PyTorch binary files +*.npy +*.pt # Distribution and packaging files build/ -develop-eggs/ dist/ -downloads/ -eggs/ -.eggs/ -lib/ -lib64/ -parts/ -sdist/ -var/ -wheels/ -*.egg *.egg-info/ -.installed.cfg -MANIFEST - -# Logs -outputs/ -*.log -# Tutorial files -**/interim_data/ -**/processed_data/ -**/results/ -tutorial/maize/data +# Testing +.pytest_cache/ # Virtual environment venv/ -virtualvenv/ +.venv/ + +# Logs and outputs of MOVE runs +outputs/ +logs/ +*.log +/interim_data/ +/results/ # docs files docs/build/ -docs/source/_templates/ \ No newline at end of file +docs/source/_templates/ + +# Tutorial files: keep configs, input data, notebooks and README; ignore the +# rest (e.g., interim data and results generated when running the tutorial) +tutorial/* +!tutorial/config/ +!tutorial/data/ +!tutorial/maize/ +tutorial/maize/* +!tutorial/maize/maize_dataset.py +!tutorial/notebooks/ +tutorial/notebooks/* +!tutorial/notebooks/*.ipynb +!tutorial/notebooks/README.md +!tutorial/README.md diff --git a/README.md b/README.md index 4f7eee22..ac475c01 100644 --- a/README.md +++ b/README.md @@ -58,6 +58,10 @@ you do not have powerful GPUs available, it is possible to run using only CPUs. For instance, the tutorial data set consisting of simulated drug, metabolomics and proteomics data for 500 individuals runs fine on a standard macbook. +> Note: The pip installation of `move-dl` does not setup your local GPU automatically. +> To use GPU acceleration, install a CUDA-enabled PyTorch build following the +> instructions at [pytorch.org](https://pytorch.org/get-started/locally/). + # The MOVE pipeline MOVE has five-six steps: @@ -68,8 +72,7 @@ MOVE has five-six steps: 03. Finding the right architecture of the network focusing on stability of the model 04. Use model, determined from steps 02-03, to create and analyze the latent space 05. Identify associations between a categorical and continuous datasets -05a. Using an ensemble of VAEs with the t-test approach -05b. Using an ensemble of VAEs with the Bayesian decision theory approach +05. Using an ensemble of VAEs with the Bayesian decision theory approach 06. If both 5a and 5b were run select the overlap between them ``` diff --git a/docs/source/index.rst b/docs/source/index.rst index abe3dca0..4cf7e3d8 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -9,6 +9,7 @@ Welcome to MOVE's documentation! install method tutorial/index + pages/api/API MOVE (**m**\ ulti-\ **o**\ mics **v**\ ariational auto\ **e**\ ncoder) is a framework for integration of omics and other data modalities (including both diff --git a/docs/source/method.rst b/docs/source/method.rst index d9982600..d40c86b9 100644 --- a/docs/source/method.rst +++ b/docs/source/method.rst @@ -59,6 +59,25 @@ compare the change between the reconstruction generated from the original data and the perturbed data. To achieve this, we proposed two approaches: using *t*\ -test and Bayes factors. Both are described below: +Continuous features can be perturbed too, via ``perturbation_type`` on +:class:`~move.conf.tasks.PerturbationConfig` (used by +:class:`~move.tasks.associations.Associations`). Unlike a categorical feature, +where "change from category A to B" is unambiguous, a single hardcoded target +value rarely means the same thing across differently-scaled continuous +features, so five perturbation types are available: + +- ``value`` (the default, and the only type applicable to categorical + features) replaces every sample's value with a fixed ``target_value``. +- ``minimum``/``maximum`` replace every sample's value with the feature's own + dataset-wide minimum/maximum. +- ``plus_std``/``minus_std`` add or subtract one standard deviation **to each + sample's own existing value**, rather than replacing it. The only types + that perturb relative to each sample individually instead of moving every + sample to the same point. + +Whichever type is used, the resulting perturbed dataset is passed through the +same procedure described below as the categorical case). + MOVE *t*\ -test ^^^^^^^^^^^^^^^ diff --git a/docs/source/pages/api/API.rst b/docs/source/pages/api/API.rst index 7d59efb8..b1ef1fe8 100644 --- a/docs/source/pages/api/API.rst +++ b/docs/source/pages/api/API.rst @@ -5,5 +5,8 @@ API :maxdepth: 2 configuration_schemas.rst - functions.rst + data.rst + tasks.rst models.rst + training.rst + functions.rst diff --git a/docs/source/pages/api/configuration_schemas.rst b/docs/source/pages/api/configuration_schemas.rst index f5ce0a48..20b7c338 100644 --- a/docs/source/pages/api/configuration_schemas.rst +++ b/docs/source/pages/api/configuration_schemas.rst @@ -1,2 +1,202 @@ Configuration schemas -===================== \ No newline at end of file +===================== + +MOVE is driven by `Hydra `_ configuration files, whose +structure is validated against the dataclasses documented on this page. + +Main configuration +------------------- + +.. autoclass:: move.conf.schema.MOVEConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.DataConfig + :members: + :undoc-members: + +Task configurations +-------------------- + +.. autoclass:: move.conf.schema.TaskConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.EncodeDataConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.MoveTaskConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.LatentSpaceAnalysisConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.AssociationsConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.TuningConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.schema.StabilityTuningConfig + :members: + :undoc-members: + +Input configurations +---------------------- + +Used in ``categorical_inputs``/``continuous_inputs`` (``data`` config) to +describe each dataset that should be pre-processed by the ``EncodeData`` task. + +.. autoclass:: move.conf.tasks.InputConfig + :members: + +.. autoclass:: move.conf.tasks.DiscreteInputConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.tasks.ContinuousInputConfig + :members: + :undoc-members: + +Dimensionality-reduction configurations +----------------------------------------- + +Used in ``reducer_config`` (latent space analysis task) to further reduce the +latent space to a plottable number of dimensions. + +.. autoclass:: move.conf.tasks.ReducerConfig + :members: + +.. autoclass:: move.conf.tasks.PcaConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.tasks.TsneConfig + :members: + +.. note:: + If the optional ``umap-learn`` dependency is installed, a + ``move.conf.tasks.UmapConfig`` (wrapping ``umap.UMAP``, with an + ``n_neighbors`` attribute) is also registered under this group. + +Perturbation configuration +---------------------------- + +Used in ``perturbation_config`` (associations task) to describe the *in +silico* perturbation experiment to run. + +.. autoclass:: move.conf.tasks.PerturbationConfig + :members: + +Model configurations +---------------------- + +.. autoclass:: move.conf.models.ModelConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.models.VaeConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.models.VaeNormalConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.models.VaeTConfig + :members: + :undoc-members: + +Training loop and dataloader configurations +---------------------------------------------- + +.. autoclass:: move.conf.training.DataLoaderConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.training.TrainingDataLoaderConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.training.TestDataLoaderConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.training.TrainingLoopConfig + :members: + :undoc-members: + +Optimizer configurations +--------------------------- + +.. autoclass:: move.conf.optim.OptimizerConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.AdamConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.AdamWConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.ProdigyConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.SgdConfig + :members: + :undoc-members: + +Learning-rate scheduler configurations +------------------------------------------ + +.. autoclass:: move.conf.optim.LrSchedulerConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.ExponentialLrConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.CosineAnnealingLrConfig + :members: + :undoc-members: + +.. autoclass:: move.conf.optim.ReduceLrOnPlateauConfig + :members: + :undoc-members: + +Resolvers +----------- + +Custom `OmegaConf resolvers `_ +used to derive values (e.g., dataset names/weights) from the ``data`` config's +``categorical_inputs``/``continuous_inputs`` lists. + +.. autofunction:: move.conf.resolvers.register_resolvers + +.. autofunction:: move.conf.resolvers.extract_names + +.. autofunction:: move.conf.resolvers.extract_weights + +Legacy configurations +------------------------ + +.. warning:: + The dataclasses in ``move.conf.legacy`` configure the pre-refactor + function-based tasks (``move.tasks.tune_model``, + ``move.tasks.identify_associations``, ``move.tasks.analyze_latent``) and + the legacy ``move.models.vae_legacy.VAE`` model. New projects should use + the configurations documented above instead. + +.. automodule:: move.conf.legacy + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/source/pages/api/data.rst b/docs/source/pages/api/data.rst new file mode 100644 index 00000000..86643782 --- /dev/null +++ b/docs/source/pages/api/data.rst @@ -0,0 +1,122 @@ +Data +==== + +Datasets +---------- + +.. autoclass:: move.data.dataset.NamedDataset + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.data.dataset.DiscreteDataset + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.data.dataset.ContinuousDataset + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.data.dataset.MoveDataset + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.data.dataset.Perturbation + :members: + :undoc-members: + +.. autodata:: move.data.dataset.PerturbationType + +Dataloader +------------ + +.. autoclass:: move.data.dataloader.MoveDataLoader + :members: + :undoc-members: + :show-inheritance: + +Reading and writing files +---------------------------- + +.. autofunction:: move.data.io.read_config + +.. autofunction:: move.data.io.read_names + +.. autofunction:: move.data.io.read_tsv + +.. autofunction:: move.data.io.dump_names + +.. autofunction:: move.data.io.load_mappings + +.. autofunction:: move.data.io.dump_mappings + +.. autofunction:: move.data.io.sanitize_filename + +.. autofunction:: move.data.io.load_preprocessed_data + +.. note:: + :func:`~move.data.io.load_preprocessed_data` reads NumPy ``.npy`` files + produced by an older pre-processing pipeline. Data encoded with the + current :class:`~move.tasks.encode_data.EncodeData` task is saved as + ``.pt`` files and should be loaded with + :meth:`~move.data.dataset.MoveDataset.load` instead. + +Pre-processing +---------------- + +.. autofunction:: move.data.preprocessing.one_hot_encode + +.. autofunction:: move.data.preprocessing.one_hot_encode_single + +.. autofunction:: move.data.preprocessing.standardize + +.. autofunction:: move.data.preprocessing.log_n_standardize + +.. autofunction:: move.data.preprocessing.fill + +Splitting +----------- + +.. autofunction:: move.data.splitting.split_samples + +Writing CSV files +-------------------- + +.. autoclass:: move.data.writer.CsvWriter + :members: + :undoc-members: + :show-inheritance: + +Legacy data utilities +------------------------ + +.. warning:: + ``move.data.dataloaders`` and ``move.data.perturbations`` support the + legacy, function-based tasks (``move.tasks.tune_model``, + ``move.tasks.identify_associations``, ``move.tasks.analyze_latent``). + New projects should use :class:`~move.data.dataset.MoveDataset` and + :meth:`~move.data.dataset.MoveDataset.perturb` instead. + +.. automodule:: move.data.dataloaders + :members: + :undoc-members: + :show-inheritance: + +.. automodule:: move.data.perturbations + :members: + :undoc-members: + +Reservoir sampling +-------------------- + +.. autoclass:: move.data.reservoir.Reservoir + :members: + :undoc-members: + +.. autoclass:: move.data.reservoir.PairedReservoir + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/source/pages/api/functions.rst b/docs/source/pages/api/functions.rst index a937d1d1..c5ade452 100644 --- a/docs/source/pages/api/functions.rst +++ b/docs/source/pages/api/functions.rst @@ -1,2 +1,86 @@ Functions -========= \ No newline at end of file +========= + +Analysis +---------- + +.. autofunction:: move.analysis.metrics.calculate_accuracy + +.. autofunction:: move.analysis.metrics.calculate_cosine_similarity + +.. autofunction:: move.analysis.metrics.norm + +.. autoclass:: move.analysis.metrics.ComputeAccuracyMetrics + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.analysis.feature_importance.FeatureImportance + :members: + :undoc-members: + :show-inheritance: + +.. autofunction:: move.analysis.fdr.argnearest + +.. autofunction:: move.analysis.hdi.hdi_bounds + +Visualization +--------------- + +.. autofunction:: move.visualization.figure.create_figure + +.. autofunction:: move.visualization.style.style_settings + +.. autofunction:: move.visualization.style.color_cycle + +.. autofunction:: move.visualization.grid.generate_grid + +.. autofunction:: move.visualization.grid.facet_grid + +.. autofunction:: move.visualization.grid.find_grid_dimensions + +.. autofunction:: move.visualization.loss_curves.plot_loss_curves + +.. autofunction:: move.visualization.metrics.plot_metrics_boxplot + +.. autofunction:: move.visualization.latent_space.plot_latent_space_with_cat + +.. autofunction:: move.visualization.latent_space.plot_latent_space_with_con + +.. autofunction:: move.visualization.feature_importance.plot_categorical_feature_importance + +.. autofunction:: move.visualization.feature_importance.plot_continuous_feature_importance + +.. autofunction:: move.visualization.scale.axis_scale + +.. autofunction:: move.visualization.contrast.get_luminance + +.. autofunction:: move.visualization.contrast.get_contrast_ratio + +Core utilities +---------------- + +.. autofunction:: move.core.logging.get_logger + +.. autofunction:: move.core.qualname.get_fully_qualname + +.. autofunction:: move.core.seed.set_global_seed + +.. autoclass:: move.core.exceptions.CudaIsNotAvailable + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.core.exceptions.ShapeAndWeightMismatch + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.core.exceptions.UnsetProperty + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.core.typing.EncodedData + :members: + :undoc-members: diff --git a/docs/source/pages/api/models.rst b/docs/source/pages/api/models.rst index f6155583..d5ecb269 100644 --- a/docs/source/pages/api/models.rst +++ b/docs/source/pages/api/models.rst @@ -1,2 +1,90 @@ Models -====== \ No newline at end of file +====== + +Base class +------------ + +.. autoclass:: move.models.base.BaseVae + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.base.VaeOutput + :members: + :undoc-members: + +.. autoclass:: move.models.base.LossDict + :members: + :undoc-members: + +.. autoclass:: move.models.base.SerializedModel + :members: + :undoc-members: + +.. autofunction:: move.models.base.reload_vae + +Variational autoencoders +--------------------------- + +.. autoclass:: move.models.vae.Vae + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.vae_distribution.VaeDistribution + :members: + :undoc-members: + :show-inheritance: + +.. note:: + ``move.models.vae_distribution.VaeNormal`` is an alias of + :class:`~move.models.vae_distribution.VaeDistribution` (Normal-distributed + continuous decoder). + +.. autoclass:: move.models.vae_t.VaeT + :members: + :undoc-members: + :show-inheritance: + +Layers +-------- + +.. autofunction:: move.models.layers.encoder_decoder.build_network + +.. autoclass:: move.models.layers.encoder_decoder.Encoder + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.layers.encoder_decoder.Decoder + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.layers.chunk.Chunk + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.layers.chunk.SplitOutput + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.models.layers.chunk.SplitInput + :members: + :undoc-members: + :show-inheritance: + +Legacy model +-------------- + +.. warning:: + ``move.models.vae_legacy.VAE`` is the pre-refactor VAE implementation + (it does not derive from :class:`~move.models.base.BaseVae`). New + projects should use :class:`~move.models.vae.Vae` or + :class:`~move.models.vae_distribution.VaeDistribution` instead. + +.. autoclass:: move.models.vae_legacy.VAE + :members: + :undoc-members: diff --git a/docs/source/pages/api/tasks.rst b/docs/source/pages/api/tasks.rst new file mode 100644 index 00000000..a5f9bac7 --- /dev/null +++ b/docs/source/pages/api/tasks.rst @@ -0,0 +1,119 @@ +Tasks +===== + +Base classes +-------------- + +.. autoclass:: move.tasks.base.Task + :members: + :undoc-members: + +.. autoclass:: move.tasks.base.ParentTask + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.base.SubTask + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.base.InputDirMixin + :members: + :undoc-members: + +.. autoclass:: move.tasks.base.OutputDirMixin + :members: + :undoc-members: + +.. autoclass:: move.tasks.base.LoggerMixin + :members: + :undoc-members: + +.. autoclass:: move.tasks.base.SubTaskMixin + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.base.CsvWriterMixin + :members: + :undoc-members: + +.. autoclass:: move.tasks.base.OutputDir + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.move.MoveTask + :members: + :undoc-members: + :show-inheritance: + +Data encoding +--------------- + +.. autoclass:: move.tasks.encode_data.EncodeData + :members: + :undoc-members: + :show-inheritance: + +Training a model +------------------- + +.. autoclass:: move.tasks.train_model.TrainModel + :members: + :undoc-members: + :show-inheritance: + +Hyperparameter tuning +------------------------ + +.. autoclass:: move.tasks.tuning.TuneModel + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.tuning.TuneStability + :members: + :undoc-members: + :show-inheritance: + +Association testing +----------------------- + +.. autoclass:: move.tasks.associations.Associations + :members: + :undoc-members: + :show-inheritance: + +Latent space analysis +------------------------ + +.. autoclass:: move.tasks.latent_space_analysis.LatentSpaceAnalysis + :members: + :undoc-members: + :show-inheritance: + +.. autoclass:: move.tasks.latent_space_analysis.Project + :members: + :undoc-members: + :show-inheritance: + +Legacy tasks +-------------- + +.. warning:: + These function-based tasks predate the class-based tasks documented + above and rely on ``move.conf.legacy`` and + ``move.models.vae_legacy.VAE``. New projects should use + :class:`~move.tasks.tuning.TuneModel`/:class:`~move.tasks.tuning.TuneStability`, + :class:`~move.tasks.associations.Associations`, and + :class:`~move.tasks.latent_space_analysis.LatentSpaceAnalysis` instead. + +.. autofunction:: move.tasks.tune_model.tune_model + +.. autofunction:: move.tasks.identify_associations.identify_associations + +.. autofunction:: move.tasks.analyze_latent.analyze_latent + +.. autofunction:: move.tasks.analyze_latent.find_feature_values diff --git a/docs/source/pages/api/training.rst b/docs/source/pages/api/training.rst new file mode 100644 index 00000000..8fbcc253 --- /dev/null +++ b/docs/source/pages/api/training.rst @@ -0,0 +1,30 @@ +Training +======== + +Training loop +--------------- + +.. autoclass:: move.training.loop.TrainingLoop + :members: + :undoc-members: + :show-inheritance: + +Optimizers +------------ + +.. autoclass:: move.training.optim.prodigy.Prodigy + :members: + :undoc-members: + :show-inheritance: + +Legacy training loop +----------------------- + +.. warning:: + ``move.training.training_loop`` trains the legacy + ``move.models.vae_legacy.VAE`` model. New projects should use + :class:`~move.training.loop.TrainingLoop` instead. + +.. automodule:: move.training.training_loop + :members: + :undoc-members: diff --git a/docs/source/tutorial/data_preparation.rst b/docs/source/tutorial/data_preparation.rst index 06690ffe..4150a580 100644 --- a/docs/source/tutorial/data_preparation.rst +++ b/docs/source/tutorial/data_preparation.rst @@ -152,7 +152,23 @@ Here we break down the fields of this file: Each element of the list should have a name ``name`` and may optionally have a ``weight``. All referenced files should have a ``tsv`` extension. * ``continuous_inputs`` lists the continuous data files. Same format as - ``categorical_inputs``. + ``categorical_inputs``, but each element may also set a ``preprocessing`` + option controlling how the dataset is prepared before encoding: + + * ``standardize`` (default): center to mean 0 and scale to unit variance. + * ``log_and_standardize``: apply a base-2 log-transform (``log2(x + 1)``) + before standardizing. Useful for skewed, count-like continuous data such + as microbiome abundances. + * ``none``: leave the data untouched. + + For example, to log-transform the microbiome dataset before standardizing: + + .. code-block:: yaml + + continuous_inputs: + - name: maize_metadata + - name: maize_microbiome + preprocessing: log_and_standardize The data config file can have any name, but it must be saved in ``config/data`` directory. The final workspace structure should look like this::: diff --git a/requirements.txt b/requirements.txt index 775f5c46..f0fce227 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,7 +1,8 @@ -hydra-core>=1.2.0 -numpy>=1.21.5 -pandas>=1.4.2 -torch>=1.11.0 -matplotlib>=3.5.2 -seaborn>=0.12.1 -scikit-learn>=1.0.2 +hydra-core>=1.3.4 +numpy>=1.26.4 +pandas>=3.0.3 +torch>=2.12.1 +matplotlib>=3.11.0 +seaborn>=0.13.2 +scikit-learn>=1.9.0 +scipy>=1.17.1 diff --git a/setup.cfg b/setup.cfg index f8740245..fb32ce9a 100644 --- a/setup.cfg +++ b/setup.cfg @@ -26,7 +26,7 @@ install_requires = package_dir = = src packages = find: -python_requires = >=3.9 +python_requires = >=3.11 [options.packages.find] where = src diff --git a/src/move/__init__.py b/src/move/__init__.py index a4ce9fd3..fe5c08c3 100644 --- a/src/move/__init__.py +++ b/src/move/__init__.py @@ -1,11 +1,10 @@ from __future__ import annotations __license__ = "MIT" -__version__ = (1, 4, 9) -__all__ = ["conf", "data", "models", "training_loop", "VAE"] +__version__ = (2, 0, 0) +__all__ = ["conf", "data", "models", "tasks", "viz"] HYDRA_VERSION_BASE = "1.2" -from move import conf, data, models -from move.models.vae import VAE -from move.training.training_loop import training_loop +import move.visualization as viz +from move import conf, data, models, tasks diff --git a/src/move/__main__.py b/src/move/__main__.py index 485e5bac..15d4f991 100644 --- a/src/move/__main__.py +++ b/src/move/__main__.py @@ -3,16 +3,11 @@ import hydra from omegaconf import OmegaConf -import move.tasks from move import HYDRA_VERSION_BASE -from move.conf.schema import ( - AnalyzeLatentConfig, - EncodeDataConfig, - IdentifyAssociationsConfig, - MOVEConfig, - TuneModelConfig, -) +from move.conf.schema import SUPPORTED_TASKS, MOVEConfig from move.core.logging import get_logger +from move.core.seed import set_global_seed +from move.tasks.base import Task @hydra.main( @@ -32,14 +27,11 @@ def main(config: MOVEConfig) -> None: if task_type is None: logger = get_logger("move") logger.info("No task specified.") - elif task_type is EncodeDataConfig: - move.tasks.encode_data(config.data) - elif issubclass(task_type, TuneModelConfig): - move.tasks.tune_model(config) - elif task_type is AnalyzeLatentConfig: - move.tasks.analyze_latent(config) - elif issubclass(task_type, IdentifyAssociationsConfig): - move.tasks.identify_associations(config) + elif issubclass(task_type, SUPPORTED_TASKS): + if config.seed is not None: + set_global_seed(config.seed) + task: Task = hydra.utils.instantiate(config.task, _recursive_=False) + task.run() else: raise ValueError("Unsupported type of task.") diff --git a/src/move/analysis/fdr.py b/src/move/analysis/fdr.py new file mode 100644 index 00000000..4020f87b --- /dev/null +++ b/src/move/analysis/fdr.py @@ -0,0 +1,18 @@ +import math +from typing import cast + +import numpy as np +from numpy.typing import NDArray + + +def argnearest(array: NDArray, target: float) -> int: + """Find value in array closest to target. Assumes array is sorted in + ascending order.""" + idx = np.searchsorted(array, target, side="left") + if idx > 0 and ( + idx == len(array) + or math.fabs(target - array[idx - 1]) < math.fabs(target - array[idx]) + ): + return cast(int, idx - 1) + else: + return cast(int, idx) diff --git a/src/move/analysis/feature_importance.py b/src/move/analysis/feature_importance.py new file mode 100644 index 00000000..e3864fd2 --- /dev/null +++ b/src/move/analysis/feature_importance.py @@ -0,0 +1,100 @@ +__all__ = ["FeatureImportance"] + +from typing import TYPE_CHECKING + +import pandas as pd +import torch + +import move.visualization as viz +from move.core.exceptions import UnsetProperty +from move.data.io import sanitize_filename +from move.tasks.base import CsvWriterMixin, ParentTask, SubTask + +if TYPE_CHECKING: + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae + + +class FeatureImportance(CsvWriterMixin, SubTask): + """Compute feature importance in latent space. + + Feature importance is computed per feature per dataset. For each dataset, + a file will be created. + + Feature importance is computed as the sum of differences in latent + variables generated when a feature is present/removed.""" + + data_filename_fmt: str = "feature_importance_{}.csv" + plot_filename_fmt: str = "feature_importance_{}.png" + + def __init__( + self, parent: ParentTask, model: "BaseVae", dataloader: "MoveDataLoader" + ) -> None: + self.parent = parent + self.model = model + self.dataloader = dataloader + + def plot(self) -> None: + if self.parent is None: + return + for dataset in self.dataloader.datasets: + csv_filename = self.data_filename_fmt.format(dataset.name) + csv_filepath = self.parent.output_dir / sanitize_filename(csv_filename) + fig_filename = self.plot_filename_fmt.format(dataset.name) + fig_filepath = self.parent.output_dir / sanitize_filename(fig_filename) + + diffs = pd.read_csv(csv_filepath) + + if dataset.data_type == "continuous": + fig = viz.plot_continuous_feature_importance( + diffs.values, dataset.tensor.numpy(), dataset.feature_names + ) + else: + # Categorical dataset is re-shaped to 3D shape + dataset_shape = getattr(dataset, "original_shape") + fig = viz.plot_categorical_feature_importance( + diffs.values, + dataset.tensor.reshape(-1, *dataset_shape).numpy(), + dataset.feature_names, + getattr(dataset, "mapping"), + ) + + fig.savefig(fig_filepath, bbox_inches="tight") + viz.show_figure(fig) + + @torch.no_grad() + def run(self) -> None: + for dataset in self.dataloader.datasets: + self.log(f"Computing feature importance: '{dataset}'") + # Create a file for each dataset + # File is transposed; each column is a sample, each row a feature + if self.parent: + csv_filename = sanitize_filename(self.data_filename_fmt.format(dataset)) + csv_filepath = self.parent.output_dir / csv_filename + colnames = ["feature_name"] + [""] * len(self.dataloader.dataset) + self.init_csv_writer( + csv_filepath, fieldnames=colnames, extrasaction="ignore" + ) + else: + raise UnsetProperty("Parent task") + + # Make a perturbation for each feature + for feature_name in dataset.feature_names: + value = None if dataset.data_type == "discrete" else 0.0 + self.dataloader.dataset.perturb(dataset.name, feature_name, value) + row = [feature_name] + for tup in self.dataloader: + batch, pert_batch, _ = tup + z = self.model.project(batch) + z_pert = self.model.project(pert_batch) + diff = torch.sum(z_pert - z, dim=-1) + row.extend(diff.tolist()) + self.write_row(row) + + self.close_csv_writer(clear=True) + + # Transpose CSV file, so each row is a sample, each column a feature + pd.read_csv(csv_filepath).T.to_csv(csv_filepath, index=False, header=False) + + # Clear perturbation + self.dataloader.dataset.perturbation = None diff --git a/src/move/analysis/hdi.py b/src/move/analysis/hdi.py new file mode 100644 index 00000000..15ff1ee5 --- /dev/null +++ b/src/move/analysis/hdi.py @@ -0,0 +1,36 @@ +import math + +import torch + + +def hdi_bounds( + x: torch.Tensor, hdi_prob: float = 0.95 +) -> tuple[torch.Tensor, torch.Tensor]: + """Return highest density interval (HDI) of a samples-features matrix. + The HDI represents the range within which most of the samples are located. + + Args: + x: Matrix (`num_samples` x `num_features`) + hdi_prob: Percentage of samples inside the HDI + + Returns: + Lower and upper bounds of HDI + """ + # adapated from arviz + + if x.dim() != 2: + raise ValueError("Can only calculate for matrices with two dimensions") + + n = x.size(0) + x, _ = torch.sort(x, dim=0) + + interval_idx_inc = math.floor(hdi_prob * n) + num_intervals = n - interval_idx_inc + + interval_width = x[interval_idx_inc:] - x[:num_intervals] + min_idx = torch.argmin(interval_width, dim=0) + + hdi_min = torch.diag(x[min_idx]) + hdi_max = torch.diag(x[min_idx + interval_idx_inc]) + + return hdi_min, hdi_max diff --git a/src/move/analysis/metrics.py b/src/move/analysis/metrics.py index 35f5bc60..c4e05272 100644 --- a/src/move/analysis/metrics.py +++ b/src/move/analysis/metrics.py @@ -1,8 +1,19 @@ __all__ = ["calculate_accuracy", "calculate_cosine_similarity"] +from abc import ABC, abstractmethod +from typing import TYPE_CHECKING, cast + import numpy as np +import pandas as pd +import torch +import move.visualization as viz from move.core.typing import FloatArray +from move.tasks.base import CsvWriterMixin, ParentTask, SubTask + +if TYPE_CHECKING: + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae def calculate_accuracy( @@ -33,7 +44,7 @@ def calculate_accuracy( y_pred = np.ma.masked_array(reconstruction, mask=is_nan) num_features = np.ma.count(y_true, axis=1) - scores = np.ma.filled(np.sum(y_true == y_pred, axis=1) / num_features, 0) + scores = np.ma.filled(np.sum(y_true == y_pred, axis=1) / num_features, np.nan) return scores @@ -64,7 +75,7 @@ def calculate_cosine_similarity( # Equivalent to `np.diag(sklearn.metrics.pairwise.cosine_similarity(x, y))` # But can handle masked arrays - scores = np.ma.compressed(np.sum(x * y, axis=1)) / (norm(x) * norm(y)) + scores = np.ma.filled(np.sum(x * y, axis=1), np.nan) / (norm(x) * norm(y)) return scores @@ -80,4 +91,65 @@ def norm(x: np.ma.MaskedArray, axis: int = 1) -> FloatArray: Returns: 1D array with the specified axis removed. """ - return np.ma.compressed(np.sqrt(np.sum(x**2, axis=axis))) + return np.ma.filled(np.sqrt(np.sum(x**2, axis=axis)), np.nan) + + +class ComputeAccuracyMetrics(CsvWriterMixin, SubTask): + """Compute accuracy metrics between original input and reconstruction (use + cosine similarity for continuous dataset reconstructions).""" + + data_filename: str = "reconstruction_metrics.csv" + plot_filename: str = "reconstruction_metrics.png" + + def __init__( + self, parent: ParentTask, model: "BaseVae", dataloader: "MoveDataLoader" + ) -> None: + self.parent = parent + self.model = model + self.dataloader = dataloader + + def plot(self) -> None: + if self.parent and self.csv_filepath: + scores = pd.read_csv(self.csv_filepath, index_col=None) + fig = viz.plot_metrics_boxplot(scores, labels=None) + fig_path = self.parent.output_dir / self.plot_filename + fig.savefig(fig_path, bbox_inches="tight") + viz.show_figure(fig) + + @torch.no_grad() + def run(self) -> None: + if self.parent: + csv_filepath = self.parent.output_dir / self.data_filename + colnames = self.dataloader.dataset.dataset_names + self.init_csv_writer( + csv_filepath, fieldnames=colnames, extrasaction="ignore" + ) + else: + self.log("No parent task, metrics will not be saved.", "WARNING") + + self.log("Computing accuracy metrics") + + datasets = self.dataloader.datasets + for batch in self.dataloader: + batch_disc, batch_cont = self.model.split_input(batch[0]) + recon = self.model.reconstruct(batch[0], as_one=True) + recon_disc, recon_cont = self.model.split_input(recon) + + scores_per_dataset = {} + for i, dataset in enumerate(datasets[: len(batch_disc)]): + target = batch_disc[i].numpy() + preds = torch.argmax( + (torch.log_softmax(recon_disc[i], dim=-1)), dim=-1 + ).numpy() + scores = calculate_accuracy(target, preds) + scores_per_dataset[dataset.name] = scores + + for i, dataset in enumerate(datasets[len(batch_disc) :]): + target = batch_cont[i].numpy() + preds = recon_cont[i].numpy() + scores = calculate_cosine_similarity(target, preds) + scores_per_dataset[dataset.name] = scores + + self.write_cols(scores_per_dataset) + + self.close_csv_writer() diff --git a/src/move/conf/__init__.py b/src/move/conf/__init__.py index 7669b5c3..0f058009 100644 --- a/src/move/conf/__init__.py +++ b/src/move/conf/__init__.py @@ -1,3 +1,15 @@ -__all__ = ["MOVEConfig"] +__all__ = [ + "AdamConfig", + "AdamWConfig", + "ProdigyConfig", + "SgdConfig", + "TrainingDataLoaderConfig", + "TrainingLoopConfig", + "VaeConfig", + "VaeNormalConfig", + "VaeTConfig", +] -from move.conf.schema import MOVEConfig +from move.conf.models import VaeConfig, VaeNormalConfig, VaeTConfig +from move.conf.optim import AdamConfig, AdamWConfig, ProdigyConfig, SgdConfig +from move.conf.training import TrainingDataLoaderConfig, TrainingLoopConfig diff --git a/src/move/conf/config_store.py b/src/move/conf/config_store.py new file mode 100644 index 00000000..38c02b28 --- /dev/null +++ b/src/move/conf/config_store.py @@ -0,0 +1,6 @@ +__all__ = ["config_store"] + +from hydra.core.config_store import ConfigStore + +config_store = ConfigStore.instance() +"""Hydra's config store singleton""" diff --git a/src/move/conf/data/base_data.yaml b/src/move/conf/data/base_data.yaml index 27904c3d..7f251788 100644 --- a/src/move/conf/data/base_data.yaml +++ b/src/move/conf/data/base_data.yaml @@ -6,33 +6,17 @@ raw_data_path: data/ interim_data_path: interim_data/ results_path: processed_data/ -sample_names: baseline_ids +sample_names: sample_names -categorical_inputs: - - name: diabetes_genotypes - weight: 1 - - name: baseline_drugs - weight: 1 - - name: baseline_categorical - weight: 1 +categorical_inputs: [] -continuous_inputs: - - name: baseline_continuous - weight: 2 - - name: baseline_transcriptomics - weight: 1 - - name: baseline_diet_wearables - weight: 1 - - name: baseline_proteomic_antibodies - weight: 1 - - name: baseline_target_metabolomics - weight: 1 - - name: baseline_untarget_metabolomics - weight: 1 - - name: baseline_metagenomics - weight: 1 +continuous_inputs: [] categorical_names: ${names:${data.categorical_inputs}} continuous_names: ${names:${data.continuous_inputs}} categorical_weights: ${weights:${data.categorical_inputs}} continuous_weights: ${weights:${data.continuous_inputs}} + +train_frac: 0.9 +test_frac: 0.1 +valid_frac: 0.0 diff --git a/src/move/conf/legacy.py b/src/move/conf/legacy.py new file mode 100644 index 00000000..be0b41b4 --- /dev/null +++ b/src/move/conf/legacy.py @@ -0,0 +1,145 @@ +__all__ = [] + +from dataclasses import dataclass, field +from typing import Any, Optional + +from omegaconf import MISSING + +from move.core.qualname import get_fully_qualname +from move.models.vae_legacy import VAE +from move.training.training_loop import training_loop + + +@dataclass +class ModelConfig: + _target_: str = MISSING + cuda: bool = MISSING + + +@dataclass +class VAEConfig(ModelConfig): + """Configuration for the VAE module.""" + + _target_: str = get_fully_qualname(VAE) + categorical_weights: list[int] = MISSING + continuous_weights: list[int] = MISSING + num_hidden: list[int] = MISSING + num_latent: int = MISSING + beta: float = MISSING + dropout: float = MISSING + cuda: bool = False + + +@dataclass +class TrainingLoopConfig: + _target_: str = get_fully_qualname(training_loop) + num_epochs: int = MISSING + lr: float = MISSING + kld_warmup_steps: list[int] = MISSING + batch_dilation_steps: list[int] = MISSING + early_stopping: bool = MISSING + patience: int = MISSING + + +@dataclass +class TaskConfig: + """Configure a MOVE task.""" + + +@dataclass +class ModelTaskConfig(TaskConfig): + """Configure a MOVE task involving a training loop. + + Attributes: + batch_size: Number of samples in a training batch. + model: Configuration for a model. + training_loop: Configuration for a training loop. + """ + + batch_size: Optional[int] + model: Optional[VAEConfig] + training_loop: Optional[TrainingLoopConfig] + + +@dataclass +class TuneModelConfig(ModelTaskConfig): + """Configure the "tune model" task.""" + + ... + + +@dataclass +class TuneModelStabilityConfig(TuneModelConfig): + """Configure the "tune model" task.""" + + num_refits: int = MISSING + + +@dataclass +class TuneModelReconstructionConfig(TuneModelConfig): + """Configure the "tune model" task.""" + + ... + + +@dataclass +class AnalyzeLatentConfig(ModelTaskConfig): + """Configure the "analyze latents" task. + + Attributes: + feature_names: + Names of features to visualize. + """ + + feature_names: list[str] = field(default_factory=list) + reducer: dict[str, Any] = MISSING + + +@dataclass +class IdentifyAssociationsConfig(ModelTaskConfig): + """Configure the "identify associations" task. + + Attributes: + target_dataset: + Name of categorical dataset to perturb. + target_value: + The value to change to. It should be a category name. + num_refits: + Number of times to refit the model. + sig_threshold: + Threshold used to determine whether an association is significant. + In the t-test approach, this is called significance level (alpha). + In the probabilistc approach, significant associations are selected + if their FDR is below this threshold. + + This value should be within the range [0, 1]. + save_models: + Whether to save the weights of each refit. If weights are saved, + rerunning the task will load them instead of training. + """ + + target_dataset: str = MISSING + target_value: str = MISSING + num_refits: int = MISSING + sig_threshold: float = 0.05 + save_refits: bool = False + + +@dataclass +class IdentifyAssociationsBayesConfig(IdentifyAssociationsConfig): + """Configure the probabilistic approach to identify associations.""" + + ... + + +@dataclass +class IdentifyAssociationsTTestConfig(IdentifyAssociationsConfig): + """Configure the t-test approach to identify associations. + + Args: + num_latent: + List of latent space dimensions to train. It should contain four + elements. + """ + + num_latent: list[int] = MISSING diff --git a/src/move/conf/main.yaml b/src/move/conf/main.yaml index f6bf981c..4e40eda6 100644 --- a/src/move/conf/main.yaml +++ b/src/move/conf/main.yaml @@ -20,6 +20,7 @@ hydra: job: config: override_dirname: + item_sep: ; exclude_keys: - experiment diff --git a/src/move/conf/models.py b/src/move/conf/models.py new file mode 100644 index 00000000..a9b270af --- /dev/null +++ b/src/move/conf/models.py @@ -0,0 +1,58 @@ +__all__ = ["VaeConfig", "VaeNormalConfig", "VaeTConfig"] + +from dataclasses import dataclass, field + +from move.conf.config_store import config_store +from move.core.qualname import get_fully_qualname +from move.models.vae import Vae +from move.models.vae_distribution import VaeNormal +from move.models.vae_t import VaeT + + +@dataclass +class ModelConfig: + """Configure a model.""" + + _target_: str + + +@dataclass +class VaeConfig(ModelConfig): + """Configure a variational encoder.""" + + _target_: str = field(default=get_fully_qualname(Vae), init=False) + + num_hidden: list[int] + num_latent: int + kl_weight: float + dropout_rate: float + use_cuda: bool = False + discrete_weights: list[float] = "${data.categorical_weights}" # type: ignore + continuous_weights: list[float] = "${data.continuous_weights}" # type: ignore + + +@dataclass +class VaeNormalConfig(VaeConfig): + """Configure a t-distribution variational autoencoder.""" + + _target_: str = field(default=get_fully_qualname(VaeNormal), init=False) + + +@dataclass +class VaeTConfig(VaeConfig): + """Configure a t-distribution variational autoencoder.""" + + _target_: str = field(default=get_fully_qualname(VaeT), init=False) + + +config_store.store( + group="task/model_config", + name="vae", + node=VaeConfig, +) + +config_store.store( + group="task/model_config", + name="vae_normal", + node=VaeNormalConfig, +) diff --git a/src/move/conf/optim.py b/src/move/conf/optim.py new file mode 100644 index 00000000..4890e003 --- /dev/null +++ b/src/move/conf/optim.py @@ -0,0 +1,140 @@ +__all__ = [ + "AdamConfig", + "AdamWConfig", + "ProdigyConfig", + "SgdConfig", + "ExponentialLrConfig", + "CosineAnnealingLrConfig", + "ReduceLrOnPlateauConfig", +] + +from dataclasses import dataclass, field + +from torch.optim import SGD, Adam, AdamW +from torch.optim.lr_scheduler import ( + CosineAnnealingLR, + ExponentialLR, + ReduceLROnPlateau, +) + +from move.conf.config_store import config_store +from move.core.qualname import get_fully_qualname +from move.training.optim.prodigy import Prodigy + + +@dataclass +class OptimizerConfig: + """Configure an optimizer algorithm.""" + + _target_: str + + +@dataclass +class AdamConfig(OptimizerConfig): + """Configure Adam algorithm.""" + + _target_: str = field(default=get_fully_qualname(Adam), init=False) + lr: float + weight_decay: float = 0.0 + + +@dataclass +class AdamWConfig(AdamConfig): + """Configure AdamW algorithm.""" + + _target_: str = field(default=get_fully_qualname(AdamW), init=False) + + +@dataclass +class ProdigyConfig(OptimizerConfig): + """Configure Prodigy algorithm.""" + + _target_: str = field(default=get_fully_qualname(Prodigy), init=False) + weight_decay: float = 0.0 + decouple: bool = True + d_coef: float = 1.0 + + +@dataclass +class SgdConfig(OptimizerConfig): + """Configure stochastic gradient descent algorithm.""" + + _target_: str = field(default=get_fully_qualname(SGD), init=False) + lr: float + momentum: float = 0.0 + weight_decay: float = 0.0 + + +@dataclass +class LrSchedulerConfig: + """Configure a learning rate scheduler.""" + + _target_: str + + +@dataclass +class CosineAnnealingLrConfig(LrSchedulerConfig): + """Configure a cosine annealing learning rate scheduler.""" + + _target_: str = field(default=get_fully_qualname(CosineAnnealingLR), init=False) + + T_max: int + eta_min: float = 0.0 + + +@dataclass +class ExponentialLrConfig(LrSchedulerConfig): + """Configure exponential decay learning rate scheduler.""" + + _target_: str = field(default=get_fully_qualname(ExponentialLR), init=False) + gamma: float + + +@dataclass +class ReduceLrOnPlateauConfig(LrSchedulerConfig): + """Configure learning rate scheduler set to decay when a metric stops + improving.""" + + _target_: str = field(default=get_fully_qualname(ReduceLROnPlateau), init=False) + + +config_store.store( + group="task/training_loop_config/optimizer_config", + name="optim_adam", + node=AdamConfig, +) +config_store.store( + group="task/training_loop_config/optimizer_config", + name="optim_adamw", + node=AdamWConfig, +) +config_store.store( + group="task/training_loop_config/optimizer_config", + name="optim_prodigy", + node=ProdigyConfig, +) +config_store.store( + group="task/training_loop_config/optimizer_config", + name="optim_sgd", + node=SgdConfig, +) +config_store.store( + group="task/training_loop_config/lr_scheduler_config", + name="optim_lr_scheduler", + node=LrSchedulerConfig, +) +config_store.store( + group="task/training_loop_config/lr_scheduler_config", + name="optim_cosine_annealing_lr", + node=CosineAnnealingLrConfig, +) +config_store.store( + group="task/training_loop_config/lr_scheduler_config", + name="optim_exponential_lr", + node=ExponentialLrConfig, +) +config_store.store( + group="task/training_loop_config/lr_scheduler_config", + name="optim_reduce_lr_on_plateau", + node=ReduceLrOnPlateauConfig, +) diff --git a/src/move/conf/resolvers.py b/src/move/conf/resolvers.py new file mode 100644 index 00000000..f58f124b --- /dev/null +++ b/src/move/conf/resolvers.py @@ -0,0 +1,22 @@ +__all__ = ["register_resolvers"] + +from omegaconf import OmegaConf + +from move.conf.tasks import InputConfig + + +def extract_weights(configs: list[InputConfig]) -> list[int]: + """Extract the weights from a list of input configs. If not specified, + weight defaults to 1.""" + return [1 if not hasattr(item, "weight") else item.weight for item in configs] + + +def extract_names(configs: list[InputConfig]) -> list[str]: + """Extract the names from a list of input configs.""" + return [item.name for item in configs] + + +def register_resolvers() -> None: + """Register custom resolvers.""" + OmegaConf.register_new_resolver("weights", extract_weights) + OmegaConf.register_new_resolver("names", extract_names) diff --git a/src/move/conf/schema.py b/src/move/conf/schema.py index c9dee984..1cf76c9a 100644 --- a/src/move/conf/schema.py +++ b/src/move/conf/schema.py @@ -1,36 +1,29 @@ __all__ = [ "MOVEConfig", "EncodeDataConfig", - "AnalyzeLatentConfig", - "TuneModelReconstructionConfig", - "TuneModelStabilityConfig", - "IdentifyAssociationsConfig", - "IdentifyAssociationsBayesConfig", - "IdentifyAssociationsTTestConfig", ] from dataclasses import dataclass, field -from typing import Any, Optional +from typing import Any, Optional, Type -from hydra.core.config_store import ConfigStore -from omegaconf import MISSING, OmegaConf +from omegaconf import MISSING -from move.models.vae import VAE -from move.training.training_loop import training_loop - - -def get_fully_qualname(sth: Any) -> str: - return ".".join((sth.__module__, sth.__qualname__)) - - -@dataclass -class InputConfig: - name: str - weight: int = 1 +from move.conf.config_store import config_store +from move.conf.models import ModelConfig +from move.conf.resolvers import register_resolvers +from move.conf.tasks import InputConfig, PerturbationConfig, ReducerConfig +from move.conf.training import TrainingLoopConfig +from move.core.qualname import get_fully_qualname +from move.tasks.associations import Associations +from move.tasks.encode_data import EncodeData +from move.tasks.latent_space_analysis import LatentSpaceAnalysis +from move.tasks.tuning import TuneModel, TuneStability @dataclass class DataConfig: + """Configure the location and shape of the data used by MOVE.""" + raw_data_path: str = MISSING interim_data_path: str = MISSING results_path: str = MISSING @@ -41,199 +34,165 @@ class DataConfig: continuous_names: list[str] = MISSING categorical_weights: list[int] = MISSING continuous_weights: list[int] = MISSING - - -@dataclass -class ModelConfig: - _target_: str = MISSING - cuda: bool = MISSING - - -@dataclass -class VAEConfig(ModelConfig): - """Configuration for the VAE module.""" - - _target_: str = get_fully_qualname(VAE) - categorical_weights: list[int] = MISSING - continuous_weights: list[int] = MISSING - num_hidden: list[int] = MISSING - num_latent: int = MISSING - beta: float = MISSING - dropout: float = MISSING - cuda: bool = False - - -@dataclass -class TrainingLoopConfig: - _target_: str = get_fully_qualname(training_loop) - num_epochs: int = MISSING - lr: float = MISSING - kld_warmup_steps: list[int] = MISSING - batch_dilation_steps: list[int] = MISSING - early_stopping: bool = MISSING - patience: int = MISSING + train_frac: float = MISSING + test_frac: float = MISSING + valid_frac: float = MISSING @dataclass class TaskConfig: - """Configuration for a MOVE task. - - Attributes: - batch_size: Number of samples in a training batch. - model: Configuration for a model. - training_loop: Configuration for a training loop. - """ - - batch_size: Optional[int] - model: Optional[VAEConfig] - training_loop: Optional[TrainingLoopConfig] + """Configure a task.""" @dataclass class EncodeDataConfig(TaskConfig): - """Configuration for a data-encoding task.""" - - batch_size = None - model = None - training_loop = None + """Configure data encoding.""" - -@dataclass -class TuneModelConfig(TaskConfig): - """Configure the "tune model" task.""" - - ... + _target_: str = field( + default=get_fully_qualname(EncodeData), init=False, repr=False + ) + raw_data_path: str = "${data.raw_data_path}" + interim_data_path: str = "${data.interim_data_path}" + sample_names_filename: str = "${data.sample_names}" + discrete_inputs: list[dict[str, Any]] = "${data.categorical_inputs}" # type: ignore + continuous_inputs: list[dict[str, Any]] = "${data.continuous_inputs}" # type: ignore + train_frac: float = "${data.train_frac}" # type: ignore + test_frac: float = "${data.test_frac}" # type: ignore + valid_frac: float = "${data.valid_frac}" # type: ignore @dataclass -class TuneModelStabilityConfig(TuneModelConfig): - """Configure the "tune model" task.""" +class MoveTaskConfig(TaskConfig): + """Configure generic MOVE task.""" - num_refits: int = MISSING + discrete_dataset_names: list[str] = "${data.categorical_names}" # type: ignore + continuous_dataset_names: list[str] = "${data.continuous_names}" # type: ignore + batch_size: int = 16 + model_config: Optional[ModelConfig] = MISSING # "${model}" # type: ignore + training_loop_config: Optional[TrainingLoopConfig] = MISSING + reuse_models: bool = False # do not retrain models if they already exist in the results path @dataclass -class TuneModelReconstructionConfig(TuneModelConfig): - """Configure the "tune model" task.""" - - ... +class LatentSpaceAnalysisConfig(MoveTaskConfig): + """Configure latent space analysis.""" + + defaults: list[Any] = field( + default_factory=lambda: [ + dict(reducer_config="tsne"), + dict(training_loop_config="schema_training_loop"), + ] + ) + + _target_: str = field( + default=get_fully_qualname(LatentSpaceAnalysis), init=False, repr=False + ) + interim_data_path: str = "${data.interim_data_path}" + results_path: str = "${data.results_path}" + compute_accuracy_metrics: bool = MISSING + compute_feature_importance: bool = MISSING + reducer_config: Optional[ReducerConfig] = MISSING + features_to_plot: Optional[list[str]] = MISSING @dataclass -class AnalyzeLatentConfig(TaskConfig): - """Configure the "analyze latents" task. - - Attributes: - feature_names: - Names of features to visualize.""" - - feature_names: list[str] = field(default_factory=list) - reducer: dict[str, Any] = MISSING - - -@dataclass -class IdentifyAssociationsConfig(TaskConfig): - """Configure the "identify associations" task. - - Attributes: - target_dataset: - Name of categorical dataset to perturb. - target_value: - The value to change to. It should be a category name. - num_refits: - Number of times to refit the model. - sig_threshold: - Threshold used to determine whether an association is significant. - In the t-test approach, this is called significance level (alpha). - In the probabilistc approach, significant associations are selected - if their FDR is below this threshold. - - This value should be within the range [0, 1]. - save_models: - Whether to save the weights of each refit. If weights are saved, - rerunning the task will load them instead of training. - """ - - target_dataset: str = MISSING - target_value: str = MISSING +class AssociationsConfig(MoveTaskConfig): + """Configure associations.""" + + defaults: list[Any] = field( + default_factory=lambda: [ + dict(perturbation_config="perturbation"), + dict(training_loop_config="schema_training_loop"), + ] + ) + + _target_: str = field( + default=get_fully_qualname(Associations), init=False, repr=False + ) + interim_data_path: str = "${data.interim_data_path}" + results_path: str = "${data.results_path}" + perturbation_config: PerturbationConfig = MISSING num_refits: int = MISSING sig_threshold: float = 0.05 - save_refits: bool = False + write_only_sig: bool = True @dataclass -class IdentifyAssociationsBayesConfig(IdentifyAssociationsConfig): - """Configure the probabilistic approach to identify associations.""" +class TuningConfig(MoveTaskConfig): + """Configure tuning.""" + + defaults: list[Any] = field( + default_factory=lambda: [ + dict(training_loop_config="schema_training_loop"), + ] + ) - ... + _target_: str = field(default=get_fully_qualname(TuneModel), init=False, repr=False) + interim_data_path: str = "${data.interim_data_path}" + results_path: str = "${data.results_path}" @dataclass -class IdentifyAssociationsTTestConfig(IdentifyAssociationsConfig): - """Configure the t-test approach to identify associations. +class StabilityTuningConfig(TuningConfig): + """Configure tuning for stability.""" - Args: - num_latent: - List of latent space dimensions to train. It should contain four - elements. - """ + defaults: list[Any] = field( + default_factory=lambda: [ + dict(training_loop_config="schema_training_loop"), + ] + ) - num_latent: list[int] = MISSING + _target_: str = field( + default=get_fully_qualname(TuneStability), init=False, repr=False + ) + num_refits: int = 10 @dataclass class MOVEConfig: + """Configure MOVE command line.""" + defaults: list[Any] = field(default_factory=lambda: [dict(data="base_data")]) data: DataConfig = MISSING task: TaskConfig = MISSING seed: Optional[int] = None -def extract_weights(configs: list[InputConfig]) -> list[int]: - """Extracts the weights from a list of input configs.""" - return [1 if not hasattr(item, "weight") else item.weight for item in configs] - - -def extract_names(configs: list[InputConfig]) -> list[str]: - """Extracts the weights from a list of input configs.""" - return [item.name for item in configs] - - # Store config schema -cs = ConfigStore.instance() -cs.store(name="config_schema", node=MOVEConfig) -cs.store( +config_store.store(name="config_schema", node=MOVEConfig) +config_store.store( group="task", name="encode_data", node=EncodeDataConfig, ) -cs.store( +config_store.store( group="task", - name="tune_model_reconstruction_schema", - node=TuneModelReconstructionConfig, + name="task_latent_space", + node=LatentSpaceAnalysisConfig, ) - -cs.store( - group="task", - name="tune_model_stability_schema", - node=TuneModelStabilityConfig, -) -cs.store( +config_store.store( group="task", - name="analyze_latent_schema", - node=AnalyzeLatentConfig, + name="task_associations", + node=AssociationsConfig, ) -cs.store( +config_store.store( group="task", - name="identify_associations_bayes_schema", - node=IdentifyAssociationsBayesConfig, + name="task_tuning", + node=TuningConfig, ) -cs.store( +config_store.store( group="task", - name="identify_associations_ttest_schema", - node=IdentifyAssociationsTTestConfig, + name="task_tune_stability", + node=StabilityTuningConfig, ) -# Register custom resolvers -OmegaConf.register_new_resolver("weights", extract_weights) -OmegaConf.register_new_resolver("names", extract_names) +register_resolvers() + +SUPPORTED_TASKS: tuple[Type, ...] = ( + AssociationsConfig, + EncodeDataConfig, + LatentSpaceAnalysisConfig, + TuningConfig, + StabilityTuningConfig, +) +"""List of tasks that can be ran from the command line.""" diff --git a/src/move/conf/task/analyze_latent.yaml b/src/move/conf/task/analyze_latent.yaml index 01a25e14..4e125307 100644 --- a/src/move/conf/task/analyze_latent.yaml +++ b/src/move/conf/task/analyze_latent.yaml @@ -1,31 +1,27 @@ defaults: - - analyze_latent_schema + - task_latent_space + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null + - override reducer_config: tsne -batch_size: 10 +compute_accuracy_metrics: true +compute_feature_importance: true +features_to_plot: null -reducer: - _target_: sklearn.manifold.TSNE +batch_size: 10 -model: - categorical_weights: ${weights:${data.categorical_inputs}} - continuous_weights: ${weights:${data.continuous_inputs}} +model_config: num_hidden: - 1000 num_latent: 150 - beta: 0.0001 - dropout: 0.1 - cuda: false + kl_weight: 0.0001 + dropout_rate: 0.1 + +training_loop_config: + max_epochs: 40 + annealing_epochs: 20 -training_loop: - lr: 1e-4 - num_epochs: 40 - batch_dilation_steps: - - 50 - - 100 - - 150 - kld_warmup_steps: - - 15 - - 20 - - 25 - early_stopping: false - patience: 0 + optimizer_config: + lr: 1e-4 + weight_decay: 0 diff --git a/src/move/conf/task/identify_associations_bayes.yaml b/src/move/conf/task/identify_associations_bayes.yaml index 8cb2a128..3df67a1d 100644 --- a/src/move/conf/task/identify_associations_bayes.yaml +++ b/src/move/conf/task/identify_associations_bayes.yaml @@ -1,34 +1,29 @@ defaults: - - identify_associations_bayes_schema + - task_associations + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null batch_size: 10 num_refits: 10 sig_threshold: 0.05 -target_dataset: baseline_drugs -target_value: 1 +perturbation_config: + target_dataset_name: baseline_drugs + target_value: 1 -model: - categorical_weights: ${weights:${data.categorical_inputs}} - continuous_weights: ${weights:${data.continuous_inputs}} +model_config: num_hidden: - 2000 num_latent: 150 - beta: 0.0001 - dropout: 0.1 - cuda: false + kl_weight: 0.0001 + dropout_rate: 0.1 -training_loop: - lr: 1e-4 - num_epochs: 30 - batch_dilation_steps: - - 50 - - 100 - - 150 - kld_warmup_steps: - - 15 - - 20 - - 25 - early_stopping: false - patience: 0 +training_loop_config: + max_epochs: 30 + annealing_epochs: 20 + + optimizer_config: + lr: 1e-4 + weight_decay: 0 diff --git a/src/move/conf/task/identify_associations_ttest.yaml b/src/move/conf/task/identify_associations_ttest.yaml index a98fdbf9..a15a5ecd 100644 --- a/src/move/conf/task/identify_associations_ttest.yaml +++ b/src/move/conf/task/identify_associations_ttest.yaml @@ -1,37 +1,33 @@ +# WARNING: the t-test association method has not been reimplemented for the +# current MOVE codebase. This config runs the same Bayesian Associations task +# as `identify_associations_bayes`, not a t-test. Use `identify_associations_bayes` +# instead until (if ever) t-test support is restored. + defaults: - - identify_associations_ttest_schema + - task_associations + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null batch_size: 10 num_refits: 10 -num_latent: - - 150 - - 200 - - 250 - - 300 -target_dataset: baseline_drugs -target_value: 1 +perturbation_config: + target_dataset_name: baseline_drugs + target_value: 1 -model: - categorical_weights: ${weights:${data.categorical_inputs}} - continuous_weights: ${weights:${data.continuous_inputs}} +model_config: num_hidden: - 2000 - beta: 0.0001 - dropout: 0.1 - cuda: false + num_latent: 150 + kl_weight: 0.0001 + dropout_rate: 0.1 + +training_loop_config: + max_epochs: 30 + annealing_epochs: 20 -training_loop: - lr: 1e-4 - num_epochs: 30 - batch_dilation_steps: - - 50 - - 100 - - 150 - kld_warmup_steps: - - 15 - - 20 - - 25 - early_stopping: false - patience: 0 + optimizer_config: + lr: 1e-4 + weight_decay: 0 diff --git a/src/move/conf/task/tune_model_reconstruction.yaml b/src/move/conf/task/tune_model_reconstruction.yaml index 677dc052..d19eb719 100644 --- a/src/move/conf/task/tune_model_reconstruction.yaml +++ b/src/move/conf/task/tune_model_reconstruction.yaml @@ -1,29 +1,22 @@ defaults: - - tune_model_reconstruction_schema + - task_tuning + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null batch_size: 10 -model: - categorical_weights: ${weights:${data.categorical_inputs}} - continuous_weights: ${weights:${data.continuous_inputs}} +model_config: num_hidden: - 1000 num_latent: 150 - beta: 0.0001 - dropout: 0.1 - cuda: false + kl_weight: 0.0001 + dropout_rate: 0.1 -training_loop: - lr: 1e-4 - num_epochs: 40 - batch_dilation_steps: - - 50 - - 100 - - 150 - kld_warmup_steps: - - 15 - - 20 - - 25 - early_stopping: false - patience: 0 - \ No newline at end of file +training_loop_config: + max_epochs: 40 + annealing_epochs: 20 + + optimizer_config: + lr: 1e-4 + weight_decay: 0 diff --git a/src/move/conf/task/tune_model_stability.yaml b/src/move/conf/task/tune_model_stability.yaml index 3df9f3cf..84d32c82 100644 --- a/src/move/conf/task/tune_model_stability.yaml +++ b/src/move/conf/task/tune_model_stability.yaml @@ -1,30 +1,23 @@ defaults: - - tune_model_stability_schema + - task_tune_stability + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null batch_size: 10 num_refits: 3 -model: - categorical_weights: ${weights:${data.categorical_inputs}} - continuous_weights: ${weights:${data.continuous_inputs}} +model_config: num_hidden: - 1000 num_latent: 150 - beta: 0.0001 - dropout: 0.1 - cuda: false + kl_weight: 0.0001 + dropout_rate: 0.1 -training_loop: - lr: 1e-4 - num_epochs: 40 - batch_dilation_steps: - - 50 - - 100 - - 150 - kld_warmup_steps: - - 15 - - 20 - - 25 - early_stopping: false - patience: 0 - \ No newline at end of file +training_loop_config: + max_epochs: 40 + annealing_epochs: 20 + + optimizer_config: + lr: 1e-4 + weight_decay: 0 diff --git a/src/move/conf/tasks.py b/src/move/conf/tasks.py new file mode 100644 index 00000000..f89d6b7a --- /dev/null +++ b/src/move/conf/tasks.py @@ -0,0 +1,140 @@ +__all__ = ["PcaConfig", "TsneConfig", "PerturbationConfig"] + +from dataclasses import dataclass, field +from typing import Optional, Union + +from omegaconf import MISSING +from sklearn.decomposition import PCA +from sklearn.manifold import TSNE + +from move.conf.config_store import config_store +from move.core.qualname import get_fully_qualname +from move.data.preprocessing import PreprocessingOpName + + +@dataclass +class InputConfig: + """Configure a single dataset to be pre-processed by the ``EncodeData`` + task. + + Attributes: + name: Name of the dataset + weight: Weight given to this dataset's reconstruction loss + preprocessing: Pre-processing operation to apply ('none', + 'one_hot_encode', or 'standardize') + """ + + name: str + weight: int = 1 + preprocessing: PreprocessingOpName = "none" + + +@dataclass +class DiscreteInputConfig(InputConfig): + """`InputConfig` defaulting to one-hot encoding, for discrete datasets.""" + + preprocessing: PreprocessingOpName = "one_hot_encode" + + +@dataclass +class ContinuousInputConfig(InputConfig): + """`InputConfig` defaulting to standardization, for continuous datasets.""" + + preprocessing: PreprocessingOpName = "standardize" + + +@dataclass +class ReducerConfig: + """Configure a dimensionality reduction algorithm used in latent space + analysis. + + Attributes: + _target_: Fully-qualified class name of the reducer to instantiate + n_components: Number of dimensions to reduce the latent space to + """ + + _target_: str + n_components: int = 2 + + +@dataclass +class PcaConfig(ReducerConfig): + """Configure a `sklearn.decomposition.PCA` reducer.""" + + _target_: str = field(default=get_fully_qualname(PCA), init=False, repr=False) + + +@dataclass +class TsneConfig(ReducerConfig): + """Configure a `sklearn.manifold.TSNE` reducer. + + Attributes: + perplexity: Related to the number of nearest neighbors considered + """ + + _target_: str = field(default=get_fully_qualname(TSNE), init=False, repr=False) + perplexity: float = 30.0 + + +try: + from umap import UMAP + + @dataclass + class UmapConfig(ReducerConfig): + """Configure a `umap.UMAP` reducer. + + Attributes: + n_neighbors: Size of the local neighborhood used for manifold + approximation + """ + + _target_: str = field(default=get_fully_qualname(UMAP), init=False, repr=False) + n_neighbors: int = 15 + +except (ModuleNotFoundError, SystemError, TypeError): + pass + + +@dataclass +class PerturbationConfig: + """Configure a perturbation experiment used by the ``Associations`` task. + + Attributes: + target_dataset_name: Name of dataset containing the target feature + target_feature_name: Name of feature to perturb (all features in the + dataset are perturbed if unset) + target_value: Value the feature will be replaced with (only used + when ``perturbation_type`` is ``"value"``) + perturbation_type: How to perturb the target feature(s): ``"value"`` + (default), ``"minimum"``, ``"maximum"``, ``"plus_std"``, or + ``"minus_std"`` — see :data:`move.data.dataset.PerturbationType`. + ``"value"`` replaces it with ``target_value``, and works for both + discrete and continuous datasets. The other four are + continuous-only and ignore ``target_value``: ``"minimum"``/ + ``"maximum"`` replace the feature with its dataset-wide min/max; + ``"plus_std"``/``"minus_std"`` add/subtract one standard + deviation to/from each sample's own value instead of replacing + it. + """ + + target_dataset_name: str + target_feature_name: Optional[str] = None + target_value: Union[float, int, str] = MISSING + perturbation_type: str = "value" + + +config_store.store( + group="task/reducer_config", + name="tsne", + node=TsneConfig, +) +config_store.store( + group="task/reducer_config", + name="pca", + node=PcaConfig, +) +config_store.store( + group="task/perturbation_config", + name="perturbation", + node=PerturbationConfig, +) diff --git a/src/move/conf/training.py b/src/move/conf/training.py new file mode 100644 index 00000000..1d73a837 --- /dev/null +++ b/src/move/conf/training.py @@ -0,0 +1,79 @@ +__all__ = [ + "DataLoaderConfig", + "TrainingDataLoaderConfig", + "TestDataLoaderConfig", + "TrainingLoopConfig", +] + +from dataclasses import dataclass, field +from typing import Optional + +from omegaconf import MISSING + +from move.conf.config_store import config_store +from move.conf.optim import LrSchedulerConfig, OptimizerConfig +from move.core.qualname import get_fully_qualname +from move.data.dataloader import MoveDataLoader +from move.training.loop import TrainingLoop + + +@dataclass +class DataLoaderConfig: + """Configure a data loader.""" + + _target_: str = field( + default=get_fully_qualname(MoveDataLoader), init=False, repr=False + ) + batch_size: int + shuffle: bool + drop_last: bool + + +@dataclass +class TrainingDataLoaderConfig(DataLoaderConfig): + """Configure a training data loader, which shuffles data and drops the last + batch.""" + + shuffle: bool = True + drop_last: bool = True + + +@dataclass +class TestDataLoaderConfig(DataLoaderConfig): + """Configure a test data loader, which does not shuffle data and does not + drop the last batch.""" + + shuffle: bool = False + drop_last: bool = False + + +@dataclass +class TrainingLoopConfig: + """Configure a training loop.""" + + _target_: str = field( + default=get_fully_qualname(TrainingLoop), init=False, repr=False + ) + + max_epochs: int = MISSING + + optimizer_config: OptimizerConfig = MISSING + lr_scheduler_config: Optional[LrSchedulerConfig] = None + + max_grad_norm: Optional[float] = None + + annealing_epochs: int = 0 + annealing_function: str = "linear" + annealing_schedule: str = "monotonic" + + prog_every_n_epoch: Optional[int] = 10 + + log_grad: bool = False + log_lr: bool = False + + +config_store.store( + group="task/training_loop_config", + name="schema_training_loop", + node=TrainingLoopConfig, +) diff --git a/src/move/core/exceptions.py b/src/move/core/exceptions.py new file mode 100644 index 00000000..99ef3a55 --- /dev/null +++ b/src/move/core/exceptions.py @@ -0,0 +1,25 @@ +__all__ = [] + + +FILE_EXISTS_WARNING = "File '{}' already exists. It will be overwritten." + + +class CudaIsNotAvailable(RuntimeError): + """CUDA is not available.""" + + def __init__(self) -> None: + super().__init__(self.__class__.__doc__) + + +class ShapeAndWeightMismatch(ValueError): + def __init__(self, num_shapes, num_weights) -> None: + message = ( + f"Mismatch between supplied number of dataset shapes ({num_shapes})" + f" and number of dataset weights ({num_weights})." + ) + super().__init__(message) + + +class UnsetProperty(ValueError): + def __init__(self, property_name: str) -> None: + super().__init__(f"{property_name} has not been set") diff --git a/src/move/core/logging.py b/src/move/core/logging.py index e665dfab..f7d06f44 100644 --- a/src/move/core/logging.py +++ b/src/move/core/logging.py @@ -1,3 +1,5 @@ +__all__ = ["get_logger"] + import logging from pathlib import Path diff --git a/src/move/core/qualname.py b/src/move/core/qualname.py new file mode 100644 index 00000000..3459f8af --- /dev/null +++ b/src/move/core/qualname.py @@ -0,0 +1,18 @@ +__all__ = ["get_fully_qualname"] + +from typing import Any + + +def get_fully_qualname(sth: Any) -> str: + """Get the fully-qualified name of a class or object instance. + + Args: + sth: Anything""" + if not isinstance(sth, type): + class_ = type(sth) + else: + class_ = sth + module_name = class_.__module__ + if module_name == "builtins": + return class_.__qualname__ + return f"{module_name}.{class_.__qualname__}" diff --git a/src/move/core/typing.py b/src/move/core/typing.py index 9fc16ced..590880a3 100644 --- a/src/move/core/typing.py +++ b/src/move/core/typing.py @@ -1,14 +1,50 @@ -__all__ = ["BoolArray", "FloatArray", "IntArray", "ObjectArray", "PathLike"] +__all__ = [ + "BoolArray", + "FloatArray", + "IntArray", + "ObjectArray", + "EncodedData", + "PathLike", +] import os -from typing import Union +from typing import Literal, TypedDict, Union import numpy as np +import torch from numpy.typing import NDArray +LoggingLevel = Union[ + int, + Literal["DEBUG", "INFO", "WARNING", "ERROR", "CRITICAL"], +] PathLike = Union[str, os.PathLike] +Split = Literal["all", "train", "valid", "test"] + + +class IndicesDict(TypedDict): + train_indices: torch.Tensor + test_indices: torch.Tensor + valid_indices: torch.Tensor + + BoolArray = NDArray[np.bool_] -IntArray = NDArray[np.int_] -FloatArray = NDArray[np.float_] +IntArray = Union[NDArray[np.int_], NDArray[np.uint]] +FloatArray = NDArray[np.float64] # compatible with newer numpy versions ObjectArray = NDArray[np.object_] + + +class EncodedData(TypedDict): + """Dictionary containing a tensor, a name, and a list of feature names.""" + + dataset_name: str + tensor: torch.Tensor + feature_names: list[str] + + +class EncodedDiscreteData(EncodedData): + """Dictionary containing a tensor, a name, a list of feature names, and a + mapping.""" + + mapping: dict[str, int] diff --git a/src/move/data/__init__.py b/src/move/data/__init__.py index 4d43b968..6a119839 100644 --- a/src/move/data/__init__.py +++ b/src/move/data/__init__.py @@ -1,3 +1,5 @@ -__all__ = ["io", "preprocessing"] +__all__ = ["io", "preprocessing", "MoveDataset", "MoveDataLoader"] from move.data import io, preprocessing +from move.data.dataloader import MoveDataLoader +from move.data.dataset import MoveDataset diff --git a/src/move/data/dataloader.py b/src/move/data/dataloader.py new file mode 100644 index 00000000..a6e0845f --- /dev/null +++ b/src/move/data/dataloader.py @@ -0,0 +1,24 @@ +__all__ = ["MoveDataLoader"] + +from typing import Iterator + +import torch +from torch.utils.data import DataLoader + +from move.data.dataset import MoveDataset, NamedDataset + + +class MoveDataLoader(DataLoader): + """A ``torch.utils.data.DataLoader`` specialized for a :class:`MoveDataset`, + yielding batches as tuples of tensors (one per constituent dataset, or two + if the underlying dataset has a perturbation).""" + + dataset: MoveDataset + + @property + def datasets(self) -> list[NamedDataset]: + """Constituent datasets of the underlying :class:`MoveDataset`.""" + return list(self.dataset.datasets.values()) + + def __iter__(self) -> Iterator[tuple[torch.Tensor, ...]]: + return super().__iter__() diff --git a/src/move/data/dataset.py b/src/move/data/dataset.py new file mode 100644 index 00000000..0d5b2a54 --- /dev/null +++ b/src/move/data/dataset.py @@ -0,0 +1,589 @@ +__all__ = ["DiscreteDataset", "ContinuousDataset", "MoveDataset"] + +import operator +from abc import ABC, abstractmethod +from pathlib import Path +from typing import Literal, Optional, Type, TypeVar, Union, cast + +import pandas as pd +import torch +from torch import nn +from torch.utils.data import Dataset + +from move.core.exceptions import UnsetProperty +from move.core.typing import EncodedData, IndicesDict, Split +from move.tasks.encode_data import EncodeData + +DataType = Literal["continuous", "discrete"] +Index = Union[int, tuple[str, int], tuple[int, int]] +T = TypeVar("T", bound="NamedDataset") + +PerturbationType = Literal["value", "minimum", "maximum", "plus_std", "minus_std"] +RELATIVE_PERTURBATION_TYPES: tuple[PerturbationType, ...] = ("plus_std", "minus_std") + + +class NamedDataset(Dataset, ABC): + """A dataset with a name and names for its features. + + Args: + tensor: Data + name: Name of the dataset + feature_names: Name of each feature contained in dataset""" + + def __init__( + self, + tensor: torch.Tensor, + dataset_name: str, + feature_names: Optional[list[str]] = None, + ) -> None: + self.tensor = tensor + self.name = dataset_name + if feature_names is not None: + self._validate_names(feature_names) + else: + feature_names = [f"{self.name}_{i}" for i in range(self.num_features)] + self.feature_names = feature_names + + def __add__(self, other: "NamedDataset") -> "MoveDataset": # type: ignore[override] + return MoveDataset(self, other) + + def __getitem__(self, index: int) -> torch.Tensor: + return self.tensor[index] + + def __len__(self): + return self.tensor.size(0) + + def __repr__(self) -> str: + return f'{self.__class__.__name__}("{self.name}")' + + def __str__(self) -> str: + return self.name + + def _validate_names(self, feature_names: list[str]) -> None: + num_feature_names = len(feature_names) + if num_feature_names != self.num_feature_names: + raise ValueError( + f"Number of features ({self.num_features}) must match " + f"number of feature names {len(feature_names)}." + ) + if num_feature_names != len(set(feature_names)): + raise ValueError("Duplicate feature names") + + @property + @abstractmethod + def data_type(self) -> DataType: + """Either 'discrete' or 'continuous'.""" + raise NotImplementedError() + + @property + def mapping(self) -> dict[str, int]: + """Mapping of category name to its encoded (one-hot) index.""" + raise NotImplementedError() + + @property + def num_features(self) -> int: + """Number of columns in the underlying tensor.""" + return self.tensor.size(1) + + @property + def num_feature_names(self) -> int: + """Number of (unique) feature names, i.e., number of original features + before any encoding was applied.""" + return self.num_features + + @classmethod + def load(cls: Type[T], path: Path, indices: Optional[torch.Tensor] = None) -> T: + """Load dataset. + + Args: + path: Path to encoded data + indices: Use to load only a subset of the data. Load all data if None. + """ + enc_data = cast(EncodedData, torch.load(path, weights_only=False)) + if indices is not None: + enc_data["tensor"] = enc_data["tensor"][indices, :] + return cls(**enc_data) + + def select(self, feature_name: str) -> torch.Tensor: + """Slice and return values corresponding to a single feature.""" + slice_ = self.feature_slice(feature_name) + return self.tensor[:, slice_] + + def feature_slice(self, feature_name: str) -> slice: + """Return a slice object containing start and end position of a feature + in the dataset.""" + if feature_name not in self.feature_names: + raise KeyError(f"{feature_name} not found") + idx = self.feature_names.index(feature_name) + num_classes = getattr(self, "num_classes", 1) + start = idx * num_classes + stop = (idx + 1) * num_classes + return slice(start, stop) + + +class DiscreteDataset(NamedDataset): + """A dataset for discrete values. Discrete data is expected to be a one-hot + encoded tensor of three dimensions corresponding to number of samples, + features, and classes.""" + + def __init__( + self, + tensor: torch.Tensor, + dataset_name: str, + feature_names: Optional[list[str]] = None, + mapping: Optional[dict[str, int]] = None, + ): + if tensor.dim() != 3: + raise ValueError("Discrete datasets must have three dimensions.") + *_, dim0, dim1 = tensor.shape + self.original_shape = (dim0, dim1) + self._mapping = mapping + flattened_tensor = torch.flatten(tensor, start_dim=1) + super().__init__(flattened_tensor, dataset_name, feature_names) + + @property + def data_type(self) -> DataType: + return "discrete" + + @property + def mapping(self) -> dict[str, int]: + if self._mapping is not None: + return self._mapping + return {str(i): i for i in range(self.num_classes)} + + @property + def num_classes(self) -> int: + """Number of categories each feature was one-hot encoded into.""" + return self.original_shape[1] + + @property + def num_features(self) -> int: + """Number of columns in the flattened tensor, i.e., + ``num_feature_names * num_classes``.""" + return operator.mul(*self.original_shape) + + @property + def num_feature_names(self) -> int: + """Number of original (unencoded) features.""" + return self.original_shape[0] + + def one_hot_encode(self, value: Union[str, float, None]) -> torch.Tensor: + """One-hot encode a single value. + + Args: + value: category""" + if self.mapping is None: + raise ValueError("Unknown encoding") + encoded_value = torch.zeros(len(self.mapping)) + if not pd.isna(value): + code = self.mapping[str(value)] + encoded_value[code] = 1 + return encoded_value + + +class ContinuousDataset(NamedDataset): + """A dataset for continuous values.""" + + @property + def data_type(self) -> DataType: + return "continuous" + + +class MoveDataset(Dataset): + """Multi-omics dataset composed of one or more datasets (both categorical + and continuous). + + When indexed, returns a flat concatenation of the indexed elements of all + constituent datasets. + + A MOVE dataset can have a perturbation in one of its features. This + changes all the values of that feature. A perturbed dataset will return a + tuple when indexed. In the first position, it will contain the original + output as if there was no perturbation. The second element of the tuple + will correspond to the output affected by the perturbation. Lastly, the + third element is a boolean indicating whether the perturbation changed or + not the original value. + + Args: + *args: Constituent datasets, each with a unique name and matching + number of samples""" + + def __init__(self, *args: NamedDataset) -> None: + if len(args) > 1 and not all( + len(args[0]) == len(dataset) for dataset in args[1:] + ): + raise ValueError("Size mismatch between datasets") + self._list = sorted(args, key=operator.attrgetter("data_type"), reverse=True) + self.datasets = {dataset.name: dataset for dataset in self._list} + if len(self.datasets) != len(args): + raise ValueError("One or more datasets have the same name") + self._perturbation = None + + def __getitem__(self, index: int) -> tuple[torch.Tensor, ...]: + indices = None + items = [[dataset[index] for dataset in self.datasets.values()]] + if self.perturbation is not None: + values: list[torch.Tensor] = [] + for dataset in self._list: + if dataset.name == self.perturbation.dataset_name: + left, middle, right = torch.tensor_split( + dataset[index], self.perturbation.feature_indices + ) + if self.perturbation.is_relative: + # plus_std/minus_std: offset each sample's own value, + # rather than replacing it with a fixed target. + perturbed = middle + self.perturbation.mapped_value + else: + perturbed = self.perturbation.mapped_value + values.extend((left, perturbed, right)) + original = dataset[index][self.perturbation.feature_slice] + changed = torch.any(original != perturbed) + # An all-zero one-hot vector means the original category + # was missing; skip these instead of treating the forced + # target value as a meaningful perturbation. + not_missing = torch.any(original != 0) + indices = changed & not_missing + else: + values.append(dataset[index]) + items.append(values) + out = tuple(torch.cat(item, dim=-1) for item in items) + if indices is not None: + out += (indices,) + return out + + def __len__(self) -> int: + return len(self._list[0]) + + def __repr__(self) -> str: + dataset_count = len(self._list) + s = "s" if dataset_count != 1 else "" + return f"{self.__class__.__name__}({dataset_count} dataset{s})" + + def _repr_html_(self) -> str: + rows = "" + for dataset in self._list: + num_classes = ( + str(dataset.num_classes) + if isinstance(dataset, DiscreteDataset) + else "N/A" + ) + rows += ( + "" + + "".join( + ( + dataset.name, + dataset.data_type, + f"{dataset.num_feature_names:,}", + num_classes, + ) + ) + + "" + ) + return f""" + + + + + MOVE dataset ({len(self):,} samples) + + + + data + type + # features + # classes + + + {rows} + """ + + @property + def num_features(self) -> int: + """Total number of (encoded) features across all constituent datasets.""" + return sum(dataset.num_features for dataset in self._list) + + @property + def num_discrete_features(self) -> int: + """Total number of (encoded) features across discrete datasets only.""" + return sum( + dataset.num_features + for dataset in self._list + if isinstance(dataset, DiscreteDataset) + ) + + @property + def num_continuous_features(self) -> int: + """Total number of features across continuous datasets only.""" + return sum( + dataset.num_features + for dataset in self._list + if isinstance(dataset, ContinuousDataset) + ) + + @property + def discrete_datasets(self) -> list[DiscreteDataset]: + """List of constituent discrete datasets.""" + return [ + dataset for dataset in self._list if isinstance(dataset, DiscreteDataset) + ] + + @property + def continuous_datasets(self) -> list[ContinuousDataset]: + """List of constituent continuous datasets.""" + return [ + dataset for dataset in self._list if isinstance(dataset, ContinuousDataset) + ] + + @property + def discrete_shapes(self) -> list[tuple[int, int]]: + """Original (unflattened) shape, i.e., ``(num_feature_names, + num_classes)``, of each discrete dataset.""" + return [dataset.original_shape for dataset in self.discrete_datasets] + + @property + def continuous_shapes(self) -> list[int]: + """Number of features of each continuous dataset.""" + return [dataset.num_features for dataset in self.continuous_datasets] + + @property + def dataset_names(self) -> list[str]: + """Names of all constituent datasets.""" + return list(self.datasets.keys()) + + @property + def feature_names(self) -> list[str]: + """Feature names across all constituent datasets, in concatenation + order.""" + feature_names = [] + for dataset in self._list: + if dataset.feature_names: + feature_names.extend(dataset.feature_names) + else: + raise ValueError("Missing feature names in one or more datasets") + return feature_names + + @property + def discrete_feature_names(self) -> list[str]: + """Feature names across discrete datasets only.""" + feature_names = [] + for dataset in self.discrete_datasets: + feature_names.extend(dataset.feature_names) + return feature_names + + @property + def continuous_feature_names(self) -> list[str]: + """Feature names across continuous datasets only.""" + feature_names = [] + for dataset in self.continuous_datasets: + feature_names.extend(dataset.feature_names) + return feature_names + + @property + def perturbation(self) -> Optional["Perturbation"]: + """Currently active perturbation, if any (see :meth:`perturb`).""" + return self._perturbation + + @perturbation.setter + def perturbation(self, value: Optional["Perturbation"]) -> None: + if value is not None: + if value.dataset_name not in self.datasets: + raise KeyError( + f"Target dataset '{value.dataset_name}' not found in " + "MOVE dataset" + ) + dataset = self.datasets[value.dataset_name] + if value.feature_name not in dataset.feature_names: + raise KeyError( + f"Target feature {value.feature_name} not found in " + f"'{dataset}' dataset" + ) + if isinstance(dataset, DiscreteDataset): + if value.perturbation_type != "value": + raise ValueError( + f"Perturbation type '{value.perturbation_type}' is only " + "supported for continuous datasets; discrete features " + "can only be set to a specific value." + ) + value.mapped_value = dataset.one_hot_encode(value.target_value) + elif value.perturbation_type == "value": + value.mapped_value = torch.FloatTensor([value.target_value]) + else: + # minimum/maximum/plus_std/minus_std: derived from the + # feature's own values, computed once and cached on the + # Perturbation via mapped_value. + feature_values = dataset.select(value.feature_name) + if value.perturbation_type == "minimum": + value.mapped_value = feature_values.min(dim=0).values + elif value.perturbation_type == "maximum": + value.mapped_value = feature_values.max(dim=0).values + elif value.perturbation_type == "plus_std": + value.mapped_value = feature_values.std(dim=0) + elif value.perturbation_type == "minus_std": + value.mapped_value = -feature_values.std(dim=0) + else: + raise ValueError( + f"Unknown perturbation_type: {value.perturbation_type!r}. " + "Expected one of 'value', 'minimum', 'maximum', " + "'plus_std', 'minus_std'." + ) + value.feature_slice = dataset.feature_slice(value.feature_name) + self._perturbation = value + + @classmethod + def load( + cls, + path: Path, + discrete_dataset_names: list[str], + continuous_dataset_names: list[str], + split: Split = "all", + ) -> "MoveDataset": + """Load dataset. + + Args: + path: Path to encoded data + discrete_dataset_names: Names of discrete datasets + continuous_dataset_names: Names of continuous datasets + split: Subset of data to load ('train', 'test', 'valid', or 'all') + """ + if split != "all": + ind_dict: IndicesDict = torch.load( + path / EncodeData.indices_filename, weights_only=False + ) + indices = ind_dict.get(f"{split}_indices") + if indices is None: + raise KeyError(f"Unknown data subset: '{split}'") + else: + indices = None + datasets: list[NamedDataset] = [] + for dataset_name in discrete_dataset_names: + dataset = DiscreteDataset.load(path / f"{dataset_name}.pt", indices) + datasets.append(dataset) + for dataset_name in continuous_dataset_names: + dataset = ContinuousDataset.load(path / f"{dataset_name}.pt", indices) + datasets.append(dataset) + return cls(*datasets) + + def feature_names_of(self, dataset_name: str) -> list[str]: + """Return feature names of a constituent dataset.""" + return self.datasets[dataset_name].feature_names + + def find(self, feature_name) -> NamedDataset: + """Return constituent dataset which contains feature name.""" + for dataset in self._list: + if feature_name in dataset.feature_names: + return dataset + raise KeyError(f"{feature_name} not found in any dataset") + + def perturb( + self, + dataset_name: str, + feature_name: str, + value: Union[str, float, None], + perturbation_type: PerturbationType = "value", + ) -> None: + """Add a perturbation to a feature in a constituent dataset. + + Args: + dataset_name: Name of dataset to perturb + feature_name: Name of feature in dataset to perturb + value: Value of perturbation (used only when + ``perturbation_type`` is ``"value"``; ignored otherwise) + perturbation_type: How to perturb the feature. ``"value"`` + (default) replaces it with ``value``. ``"minimum"``/ + ``"maximum"``/``"plus_std"``/``"minus_std"`` are + continuous-only, and compute the replacement/offset from the + feature's own values instead of taking ``value``. + """ + self.perturbation = Perturbation( + dataset_name, feature_name, value, perturbation_type + ) + + def remove_perturbation(self) -> None: + """Remove perturbation from dataset.""" + self.perturbation = None + + def select(self, feature_name: str) -> torch.Tensor: + """Slice and return values corresponding to a single feature. If the + same feature name exists in more than one dataset, the first matching + feature will be returned.""" + for dataset in self._list: + if feature_name in dataset.feature_names: + return dataset.select(feature_name) + raise KeyError(f"{feature_name} not found in any dataset") + + +class Perturbation: + """Perturbation in a MOVE dataset. A perturbation will target a feature in + one of the MOVE datasets. By default (``perturbation_type="value"``), all + the values of that feature will be replaced by the defined target value. + For example, target 'metformin' feature in 'drugs' dataset and change + value from 0 to 1. For continuous features, ``perturbation_type`` can + instead derive the change from the feature's own values (see + :data:`PerturbationType`). + + Args: + target_dataset_name: Name of dataset containing the target feature + target_feature_name: Name of feature to perturb + target_value: Value the feature will be replaced with (only used + when ``perturbation_type`` is ``"value"``) + perturbation_type: How to perturb the feature; see + :data:`PerturbationType`""" + + def __init__( + self, + target_dataset_name: str, + target_feature_name: str, + target_value: Union[str, float, None], + perturbation_type: PerturbationType = "value", + ) -> None: + self.dataset_name = target_dataset_name + self.feature_name = target_feature_name + self.target_value = target_value + self.perturbation_type = perturbation_type + + def __repr__(self) -> str: + return str(self) + + @property + def is_relative(self) -> bool: + """Whether this perturbation offsets each sample's own value (True, + for ``"plus_std"``/``"minus_std"``) rather than replacing it with a + fixed value (False, for ``"value"``/``"minimum"``/``"maximum"``).""" + return self.perturbation_type in RELATIVE_PERTURBATION_TYPES + + def __str__(self) -> str: + return f'{self.__class__.__name__}("{self.dataset_name}/{self.feature_name}")' + + @property + def feature_indices(self) -> tuple[int, int]: + """Start/stop column indices of the target feature, as a tuple.""" + slice_ = self.feature_slice + return slice_.start, slice_.stop + + @property + def feature_slice(self) -> slice: + """Slice selecting the target feature's columns in its dataset's + tensor. Set automatically once the perturbation is assigned to a + :class:`MoveDataset`.""" + if (slice_ := getattr(self, "_feature_slice", None)) is None: + raise UnsetProperty("Target feature indices") + return slice_ + + @feature_slice.setter + def feature_slice(self, value: slice) -> None: + self._feature_slice = value + + @property + def mapped_value(self) -> torch.Tensor: + """Target value, encoded to match the target feature's representation + (one-hot for discrete features, a 1-element tensor for continuous + ones). Set automatically once the perturbation is assigned to a + :class:`MoveDataset`.""" + if (value := getattr(self, "_mapped_value", None)) is None: + raise UnsetProperty("Encoded target value") + return value + + @mapped_value.setter + def mapped_value(self, mapped_value: torch.Tensor) -> None: + self._mapped_value = mapped_value diff --git a/src/move/data/io.py b/src/move/data/io.py index 309fbd04..fb288de5 100644 --- a/src/move/data/io.py +++ b/src/move/data/io.py @@ -9,6 +9,7 @@ ] import json +import re from pathlib import Path from typing import Optional @@ -34,6 +35,8 @@ def read_config( Returns: Merged configuration """ + import move.conf.schema # registers task configs in Hydra's config store + overrides = [] if data_config_name is not None: overrides.append(f"data={data_config_name}") @@ -142,23 +145,94 @@ def read_tsv( Tuple containing (1) feature names and (2) 2D matrix (samples x features) """ - data = pd.read_csv(path, index_col=0, sep="\t") + extension = Path(path).suffix + if extension == ".tsv": + sep = "\t" + elif extension == ".csv": + sep = "," + else: + raise ValueError(f"Unsupported file type: {extension}") + data = pd.read_csv(path, index_col=0, sep=sep, na_values=["./."]) if sample_names is not None: data.index = data.index.astype(str, False) - data = data.loc[sample_names] + data = data.reindex(sample_names) return data.columns.values, data.values def load_mappings(path: PathLike) -> dict[str, dict[str, int]]: + """Loads category-to-code mappings (one per discrete dataset) from a JSON + file. + + Args: + path: Path to JSON file + + Returns: + Dictionary mapping each dataset name to its category-to-code mapping + """ with open(path, "r", encoding="utf-8") as file: return json.load(file) def dump_mappings(path: PathLike, mappings: dict[str, dict[str, int]]) -> None: + """Saves category-to-code mappings (one per discrete dataset) to a JSON + file. + + Args: + path: Path to JSON file + mappings: Dictionary mapping each dataset name to its category-to-code + mapping + """ with open(path, "w", encoding="utf-8") as file: json.dump(mappings, file, indent=4, ensure_ascii=False) def dump_names(path: PathLike, names: np.ndarray) -> None: + """Saves an array of names to a text file, one name per line. + + Args: + path: Path to the text file + names: Names to write + """ with open(path, "w", encoding="utf-8") as file: file.writelines([f"{name}\n" for name in names]) + + +RESERVED_NAMES = [ + "CON", + "PRN", + "AUX", + "NUL", + "COM1", + "COM2", + "COM3", + "COM4", + "COM5", + "COM6", + "COM7", + "COM8", + "COM9", + "LPT1", + "LPT2", + "LPT3", + "LPT4", + "LPT5", + "LPT6", + "LPT7", + "LPT8", + "LPT9", +] +MAX_FILENAME_LEN = 255 + + +def sanitize_filename(string: str) -> str: + """Sanitize a filename.""" + # Replace non-alpha characters with underscore + filename = re.sub(r'[<>:"/\\|?*\0-\x1f\x7f]', "_", string) + # Check if reserved Windows name + sep_idx = filename.rindex(".") + stem, suffix = filename[:sep_idx], filename[sep_idx:] + if stem.upper() in RESERVED_NAMES: + stem += "_" + # Truncate + filename = stem[: MAX_FILENAME_LEN - len(suffix)] + suffix + return filename diff --git a/src/move/data/preprocessing.py b/src/move/data/preprocessing.py index 1c76df57..878187d9 100644 --- a/src/move/data/preprocessing.py +++ b/src/move/data/preprocessing.py @@ -1,14 +1,24 @@ -__all__ = ["one_hot_encode", "one_hot_encode_single", "scale"] +__all__ = [ + "one_hot_encode", + "one_hot_encode_single", + "log_n_standardize", + "standardize", +] -from typing import Any, Optional +from typing import Any, Literal, Optional, Union, cast import numpy as np import pandas as pd +import torch from numpy.typing import ArrayLike -from sklearn.preprocessing import scale as standardize +from sklearn.preprocessing import StandardScaler from move.core.typing import BoolArray, FloatArray, IntArray +PreprocessingOpName = Literal[ + "one_hot_encode", "log_and_standardize", "standardize", "none" +] + def _category_name(value: Any) -> str: return value if isinstance(value, str) else str(int(value)) @@ -47,7 +57,7 @@ def one_hot_encode(x_: ArrayLike) -> tuple[IntArray, dict[str, int]]: return encoded_x, mapping -def one_hot_encode_single(mapping: dict[str, int], value: Optional[str]) -> IntArray: +def one_hot_encode_single(mapping: dict[str, int], value: Optional[str]) -> FloatArray: """One-hot encode a single value given an existing mapping. Args: @@ -64,18 +74,56 @@ def one_hot_encode_single(mapping: dict[str, int], value: Optional[str]) -> IntA return encoded_value -def scale(x: np.ndarray) -> tuple[FloatArray, BoolArray]: - """Center to mean and scale to unit variance. Convert NaN values to 0. +Indices = Optional[Union[IntArray, torch.Tensor]] + + +def log_n_standardize( + x: np.ndarray, train_indices: Optional[Indices] = None +) -> FloatArray: + """Apply base-2 logarithm. Then, center to mean and scale to unit variance. + Convert NaN values to 0. Args: x: 2D array with samples in its rows and features in its columns + train_indices: Array with indices corresponding to training data subset Returns: - Tuple containing (1) scaled output and (2) a 1D mask marking columns - (i.e., features) without zero variance + Tuple containing standardized output """ logx = np.log2(x + 1) - mask_1d = ~np.isclose(np.nanstd(logx, axis=0), 0.0) - scaled_x = standardize(logx[:, mask_1d], axis=0) - scaled_x[np.isnan(scaled_x)] = 0 - return scaled_x, mask_1d + return standardize(logx, train_indices) + + +def standardize(x: np.ndarray, train_indices: Optional[Indices] = None) -> FloatArray: + """Center to mean and scale to unit variance. Convert NaN values to 0. + + Args: + x: 2D array with samples in its rows and features in its columns + train_indices: Array with indices corresponding to training data subset + + Returns: + Tuple containing standardized output + """ + op = StandardScaler() + if train_indices is None: + scaled_x = op.fit_transform(x) + else: + # Standardize based only on training subset + train_x = np.take(x, train_indices, axis=0) + op.fit(train_x) + # Apply transformation to all data + scaled_x = op.transform(x) + # Fill NaNs with zeros + return fill(cast(FloatArray, scaled_x)) + + +def fill(x: np.ndarray) -> FloatArray: + """Replace NaNs with zeroes. + + Args: + x: Array + + Returns: + Array with no NaNs""" + x[np.isnan(x)] = 0 + return x diff --git a/src/move/data/reservoir.py b/src/move/data/reservoir.py new file mode 100644 index 00000000..ba5bee15 --- /dev/null +++ b/src/move/data/reservoir.py @@ -0,0 +1,169 @@ +__all__ = ["Reservoir", "PairedReservoir"] + +import math +import random + +import torch + +from move.core.exceptions import UnsetProperty + + +class ReservoirTest: + """Generate a random sample of k items from a stream of n items, where + n is either unknown or very large. + + This implementation uses the so-called Algorithm R.""" + + # based on: https://richardstartin.github.io/posts/reservoir-sampling + + def __init__(self, capacity: int): + self.capacity = capacity + self.reservoir = torch.empty(capacity) + self.idx = 0 + + def add(self, value: torch.Tensor) -> None: + if self.idx < self.capacity: + self.reservoir[self.idx] = value + else: + repl_idx = math.floor(random.random() * self.idx) + if repl_idx < self.capacity: + self.reservoir[repl_idx] = value + self.idx += 1 + + +class Reservoir: + """Generate a random sample (reservoir) from a stream of `n` items, where + `n` is either unknown or very large. + + This implementation uses the so-called Algorithm R. + + Args: + capacity: Number of items in the reservoir + """ + + def __init__(self, capacity: int): + self.capacity = capacity + self._reservoir = None + self.idx = 0 + self.total_samples = 0 + + def __call__(self) -> torch.Tensor: + return self.reservoir + + @property + def reservoir(self) -> torch.Tensor: + if self._reservoir is None: + raise UnsetProperty("Reservoir") + if self.total_samples < self.capacity: + return self._reservoir[: self.total_samples] + return self._reservoir + + def add(self, stream: torch.Tensor): + """Select a random sample from stream and add it to the reservoir. + + Args: + stream: tensor with samples in its first dimension + """ + + num_samples = stream.size(0) + self.total_samples += num_samples + + # Init reservoir + if self._reservoir is None: + self._reservoir = torch.empty((self.capacity, *stream.shape[1:])) + elif self._reservoir.shape[1:] != stream.shape[1:]: + raise ValueError(f"Shape mismatch between reservoir and stream") + + # Fill empty reservoir + if self.idx < self.capacity: + stop = min(self.capacity - self.idx, num_samples) + self._reservoir[self.idx : self.idx + stop] = stream[:stop] + self.idx += stop + if stop == num_samples: + return + + stream = stream[stop:] + num_samples -= stop + + # Sample and fill reservoir + i = torch.arange(self.idx, self.total_samples) + j = torch.floor(torch.rand(i.shape) * i).long() + replace = j < self.capacity + + for a, b in zip(j[replace], i[replace] - self.idx): + self._reservoir[a] = stream[b] + + self.idx += num_samples + + +class PairedReservoir(Reservoir): + """Genereate a paired set of random samples (reservoirs) from a paired set + of streams, whose size is either unknown or very large.""" + + def __init__(self, capacity: int): + super().__init__(capacity) + + def __call__(self) -> tuple[torch.Tensor, ...]: + return self.reservoir + + @property + def reservoir(self) -> tuple[torch.Tensor, ...]: + if self._reservoir is None: + raise UnsetProperty("Reservoir") + if self.total_samples < self.capacity: + return tuple([r[: self.total_samples] for r in self._reservoir]) + return self._reservoir + + def add(self, *streams: torch.Tensor): + """Select a random sample from a paired set of streams and add it to + the corresponding reservoir. + + Args: + streams: Tensors with samples in its first dimension + """ + streams_ = list(streams) + stream1 = streams_[0] + num_samples = stream1.size(0) + + if not all(stream.size(0) == num_samples for stream in streams_[1:]): + raise ValueError("Streams must have the same number of samples") + + self.total_samples += num_samples + + # Init reservoir + if self._reservoir is None: + self._reservoir = tuple( + [ + torch.empty((self.capacity, *stream1.shape[1:])) + for _ in range(len(streams_)) + ] + ) + elif len(streams_) != len(self._reservoir): + raise ValueError("Size mismatch between number of streams and reservoirs") + + # Fill empty reservoir + if self.idx < self.capacity: + stop = min(self.capacity - self.idx, num_samples) + + for i, reservoir in enumerate(self._reservoir): + stream = streams_[i] + reservoir[self.idx : self.idx + stop] = stream[:stop] + streams_[i] = stream[stop:] + + self.idx += stop + + if stop == num_samples: + return + + num_samples -= stop + + # Sample and fill reservoir + i = torch.arange(self.idx, self.total_samples) + j = torch.floor(torch.rand(i.shape) * i).long() + replace = j < self.capacity + + for m, n in zip(j[replace], i[replace] - self.idx): + for reservoir, stream in zip(self._reservoir, streams_): + reservoir[m] = stream[n] + + self.idx += num_samples diff --git a/src/move/data/splitting.py b/src/move/data/splitting.py new file mode 100644 index 00000000..f2c16dac --- /dev/null +++ b/src/move/data/splitting.py @@ -0,0 +1,33 @@ +__all__ = ["split_samples"] + +import torch + + +def split_samples( + num_samples: int, + train_frac: float = 0.9, + test_frac: float = 0.1, + valid_frac: float = 0.0, +) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor]: + """Randomly split samples into training, test, and validation sets. + + Args: + num_samples: Number of samples to split. + train_frac: Fraction of samples corresponding to training set. + test_frac: Fraction of samples corresponding to test set. + valid_frac: Fraction of samples corresponding to validation set. + + Returns: + Tuple containing indices corresponding to each subset. + """ + if (train_frac + test_frac + valid_frac) != 1.0: + raise ValueError("The sum of the subset fractions must be equal to one.") + + train_size = int(train_frac * num_samples) + test_size = int(test_frac * num_samples) + + perm = torch.randperm(num_samples) + + tup = tuple(torch.tensor_split(perm, (train_size, train_size + test_size))) + assert len(tup) == 3 + return tup diff --git a/src/move/data/writer.py b/src/move/data/writer.py new file mode 100644 index 00000000..69675cb9 --- /dev/null +++ b/src/move/data/writer.py @@ -0,0 +1,26 @@ +__all__ = ["CsvWriter"] + +import csv +from typing import Any, Mapping, Sequence, Union + +from numpy.typing import NDArray + + +class CsvWriter(csv.DictWriter): + """Create a CSV writer that maps dictionaries onto output rows and columns.""" + + def writecols(self, cols: Mapping[str, Union[Sequence[Any], NDArray]]): + """Write all elements in columns to the writer's file object.""" + colnames = set(self.fieldnames) + if not colnames.issubset(cols.keys()): + raise ValueError("Missing a column") + if self.extrasaction == "raise" and not colnames.issuperset(cols.keys()): + raise ValueError("Extra column found") + key1, *keys = self.fieldnames + if not all(len(cols[key]) == len(cols[key1]) for key in keys): + raise ValueError("Columns of varying length") + rows = ( + tuple(cols[key][i] for key in self.fieldnames) + for i in range(len(cols[key1])) + ) + self.writer.writerows(rows) diff --git a/src/move/models/__init__.py b/src/move/models/__init__.py index 01d2dadf..febbfba8 100644 --- a/src/move/models/__init__.py +++ b/src/move/models/__init__.py @@ -1,3 +1,6 @@ -__all__ = ["VAE"] +__all__ = ["Vae", "VaeNormal", "VaeT", "reload_vae"] -from move.models.vae import VAE +from move.models.base import reload_vae +from move.models.vae import Vae +from move.models.vae_distribution import VaeNormal +from move.models.vae_t import VaeT diff --git a/src/move/models/base.py b/src/move/models/base.py new file mode 100644 index 00000000..cb2391db --- /dev/null +++ b/src/move/models/base.py @@ -0,0 +1,166 @@ +__all__ = ["BaseVae"] + +import inspect +from abc import ABC, abstractmethod +from importlib import import_module +from pathlib import Path +from typing import ( + Any, + Literal, + OrderedDict, + Type, + TypedDict, + TypeVar, + Union, + cast, + overload, +) + +import torch +from torch import nn + +from move.core.qualname import get_fully_qualname +from move.models.layers.chunk import SplitInput, SplitOutput + +T = TypeVar("T", bound="BaseVae") + + +class VaeOutput(TypedDict): + """Output of a forward pass through a :class:`BaseVae` model.""" + + z_loc: torch.Tensor + z_scale: torch.Tensor + x_recon: torch.Tensor + + +class LossDict(TypedDict): + """Components of the loss computed by :meth:`BaseVae.compute_loss`.""" + + elbo: torch.Tensor + discrete_loss: torch.Tensor + continuous_loss: torch.Tensor + kl_div: torch.Tensor + kl_weight: float + + +class SerializedModel(TypedDict): + """On-disk representation of a model, as saved by :meth:`BaseVae.save`.""" + + config: dict[str, Any] + state_dict: OrderedDict[str, torch.Tensor] + + +class BaseVae(nn.Module, ABC): + """Abstract base class for MOVE's variational autoencoder models. A + subclass encodes a concatenated batch of discrete/continuous features + into a latent distribution, samples from it, and decodes the sample back + into a reconstruction of the input.""" + + embedding_args: int = 2 + output_args: int = 1 + encoder: nn.Module + decoder: nn.Module + split_input: SplitInput + split_output: SplitOutput + num_latent: int + + def __call__(self, *args: Any, **kwds: Any) -> VaeOutput: + return super().__call__(*args, **kwds) + + @abstractmethod + def encode(self, x: torch.Tensor) -> tuple[torch.Tensor, ...]: + """Encode a batch into the parameters of its latent distribution + (e.g., location and scale).""" + ... + + @abstractmethod + def reparameterize( + self, loc: torch.Tensor, scale: torch.Tensor + ) -> torch.Tensor: + """Sample a latent representation from the given distribution + parameters using the reparameterization trick.""" + ... + + @abstractmethod + def decode(self, z: torch.Tensor) -> tuple[torch.Tensor, ...]: + """Decode a latent representation into a reconstruction of the + input.""" + ... + + @abstractmethod + def compute_loss( + self, batch: torch.Tensor, annealing_factor: float + ) -> LossDict: + """Compute the ELBO loss (reconstruction + KL divergence) for a batch. + + Args: + batch: Input batch + annealing_factor: Weight applied to the KL-divergence term + """ + ... + + @torch.no_grad() + @abstractmethod + def project(self, batch: torch.Tensor) -> torch.Tensor: + """Create latent representation.""" + ... + + @overload + @abstractmethod + def reconstruct( + self, batch: torch.Tensor, as_one: Literal[False] + ) -> tuple[torch.Tensor, torch.Tensor]: ... + + @overload + @abstractmethod + def reconstruct( + self, batch: torch.Tensor, as_one: Literal[True] + ) -> torch.Tensor: ... + + @overload + @abstractmethod + def reconstruct( + self, batch: torch.Tensor, as_one: bool = False + ) -> Union[torch.Tensor, tuple[torch.Tensor, torch.Tensor]]: ... + + @torch.no_grad() + @abstractmethod + def reconstruct( + self, batch: torch.Tensor, as_one: bool = False + ) -> Union[torch.Tensor, tuple[torch.Tensor, torch.Tensor]]: + """Create reconstruction.""" + ... + + @classmethod + def reload(cls: Type[T], model_path: Path) -> T: + """Reload a model from its serialized config and state dict.""" + model_dict = cast(SerializedModel, torch.load(model_path, weights_only=False)) + target = model_dict["config"].pop("_target_") + module_name, class_name = target.rsplit(".", 1) + module = import_module(module_name) + cls_: Type = getattr(module, class_name) + model = cls_(**model_dict["config"]) + model.load_state_dict(model_dict["state_dict"]) + return model + + def freeze(self) -> None: + """Freeze all parameters.""" + for param in self.parameters(): + param.requires_grad = False + self.eval() + + def save(self, model_path: Path) -> None: + """Save the serialized config and state dict of the model to disk.""" + argnames = inspect.signature(self.__class__).parameters.keys() + config = {argname: getattr(self, argname) for argname in argnames} + config["_target_"] = get_fully_qualname(self) + model = SerializedModel( + config=config, + state_dict=self.state_dict(), + ) + torch.save(model, model_path, pickle_protocol=4) + + +def reload_vae(model_path: Path) -> BaseVae: + """Alias of `BaseVae.reload`.""" + return BaseVae.reload(model_path) diff --git a/src/move/models/layers/__init__.py b/src/move/models/layers/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/src/move/models/layers/chunk.py b/src/move/models/layers/chunk.py new file mode 100644 index 00000000..1e2a0ec9 --- /dev/null +++ b/src/move/models/layers/chunk.py @@ -0,0 +1,245 @@ +__all__ = ["Chunk", "SplitInput", "SplitOutput"] + +import itertools +import operator +from typing import TYPE_CHECKING, Any, Optional, Type, TypeVar, Union, cast + +import torch +from torch import nn +from torch.distributions import Distribution, constraints + +if TYPE_CHECKING: + from move.data.dataset import MoveDataset + +DiscreteData = list[torch.Tensor] +ContinuousData = list[torch.Tensor] +ContinuousDistribution = list[dict[str, torch.Tensor]] +SplitData = Union[ + tuple[DiscreteData, ContinuousData], tuple[DiscreteData, ContinuousDistribution] +] + +SUPPORTED_DISTRIBUTIONS = [ + "Normal", + "StudentT", + # other distributions possible but untested +] + +T = TypeVar("T", bound="SplitOutput") + + +class Chunk(nn.Module): + """Split output into a given number of chunks. + + Args: + chunks: Number of chunks + dim: Dimension to apply operation in + """ + + chunks: int + dim: int + + def __init__(self, chunks: int, dim: int = -1) -> None: + super().__init__() + self.chunks = chunks + self.dim = dim + + def __call__(self, *args: Any, **kwds: Any) -> tuple[torch.Tensor, ...]: + return super().__call__(*args, **kwds) + + def forward(self, input: torch.Tensor) -> tuple[torch.Tensor, ...]: + """Split ``input`` into :attr:`chunks` tensors along :attr:`dim`.""" + if self.chunks == 1: + return (input,) + return tuple(torch.chunk(input, self.chunks, self.dim)) + + +class SplitOutput(nn.Module): + """Split and re-shape concatenated datasets into their original shapes. + + Args: + discrete_dataset_shapes: + Number of features and classes of each discrete dataset. + continuous_dataset_shapes: + Number of features of each continuous dataset. + distribution_name_or_cls: + If given, continuous variables will be treated as distribution + arguments. For instance, for a normal distribution, the continuous + subset of the output will be split into mean and standard deviation. + This can be either the name of a class from the `torch.distributions` + module or a class that can be instantiated. + """ + + num_discrete_features: int + num_continuous_features: int + num_features: int + num_expected_features: int + num_distribution_args: int + discrete_dataset_shapes: list[tuple[int, int]] + discrete_dataset_shapes_1d: list[int] + continuous_dataset_shapes: list[int] + discrete_split_indices: list[int] + continuous_split_indices: list[int] + discrete_activation: Optional[nn.Module] + continuous_activation: Optional[nn.Module] + + def __init__( + self, + discrete_dataset_shapes: list[tuple[int, int]], + continuous_dataset_shapes: list[int], + distribution_name_or_cls: Union[str, Type[Distribution], None] = None, + discrete_activation_name: Optional[str] = None, + continuous_activation_name: Optional[str] = None, + ) -> None: + super().__init__() + + self.distribution: Optional[Type[Distribution]] = None + self.num_distribution_args = 1 + if distribution_name_or_cls is not None: + if isinstance(distribution_name_or_cls, str): + if distribution_name_or_cls not in SUPPORTED_DISTRIBUTIONS: + raise ValueError("Unsupported distribution") + self.distribution = getattr( + torch.distributions, distribution_name_or_cls, None + ) + else: + if not issubclass(distribution_name_or_cls, Distribution): + raise ValueError("Not a distribution") + self.distribution = distribution_name_or_cls + if self.distribution is not None: + self.num_distribution_args = len(self.distribution.arg_constraints) # type: ignore + + activation_funs = [] + for name in [discrete_activation_name, continuous_activation_name]: + if name is not None: + activation_fun = getattr(nn, name) + assert issubclass(activation_fun, nn.Module) + activation_funs.append(activation_fun()) + else: + activation_funs.append(None) + self.discrete_activation, self.continuous_activation = activation_funs + + self.discrete_dataset_shapes = discrete_dataset_shapes + self.continuous_dataset_shapes = continuous_dataset_shapes + + # Flatten discrete dataset shapes (normally, 2D) + (*self.discrete_dataset_shapes_1d,) = itertools.starmap( + operator.mul, self.discrete_dataset_shapes + ) + + # Count num. features + self.num_discrete_features = sum(self.discrete_dataset_shapes_1d) + self.num_continuous_features = sum(self.continuous_dataset_shapes) + self.num_features = self.num_discrete_features + self.num_continuous_features + self.num_expected_features = self.num_discrete_features + ( + self.num_continuous_features * self.num_distribution_args + ) + + # Compute split indices + if len(self.discrete_dataset_shapes_1d) > 0: + *self.discrete_split_indices, _ = itertools.accumulate( + self.discrete_dataset_shapes_1d + ) + else: + self.discrete_split_indices = [] + if len(self.continuous_dataset_shapes) > 0: + *self.continuous_split_indices, _ = itertools.accumulate( + [ + shape * self.num_distribution_args + for shape in self.continuous_dataset_shapes + ] + ) + else: + self.continuous_split_indices = [] + + def __call__(self, *args: Any, **kwds: Any) -> SplitData: + return super().__call__(*args, **kwds) + + @classmethod + def from_move_dataset(cls: Type[T], move_dataset: "MoveDataset") -> T: + """Create layer from shapes of discrete and continuous datasets contained in a + MOVE dataset.""" + discrete_dataset_shapes = [] + continuous_dataset_shapes = [] + for dataset in move_dataset.discrete_datasets: + discrete_dataset_shapes.append(dataset.original_shape) + for dataset in move_dataset.continuous_datasets: + continuous_dataset_shapes.append(dataset.num_features) + return cls(discrete_dataset_shapes, continuous_dataset_shapes) + + def forward(self, x: torch.Tensor) -> SplitData: + """Split a concatenated 2D tensor back into per-dataset discrete and + continuous subsets (or continuous distribution argument dicts, if a + distribution was configured).""" + if x.dim() != 2: + raise ValueError("Input expected to be 2D.") + + if x.size(1) != self.num_expected_features: + raise ValueError( + f"Size mismatch: input ({x.size(1)}) is not equal to expected " + f"number of features ({self.num_expected_features})." + ) + + # Split into discrete/continuous sets + discrete_x, continuous_x = torch.tensor_split( + x, [self.num_discrete_features], dim=-1 + ) + if self.discrete_activation is not None: + discrete_x = self.discrete_activation(discrete_x) + if self.continuous_activation is not None: + continuous_x = self.continuous_activation(continuous_x) + + # Split and re-shape discrete set into 3D subsets + discrete_subsets_flat = torch.tensor_split( + discrete_x, self.discrete_split_indices, dim=-1 + ) + discrete_subsets = [ + torch.reshape(subset, (-1, *shape)) + for subset, shape in zip( + discrete_subsets_flat, self.discrete_dataset_shapes + ) + ] + + # Split continuous set into subsets + # If outputs are distributions, split into correct # of arguments + continous_subsets = list( + torch.tensor_split(continuous_x, self.continuous_split_indices, dim=-1) + ) + if self.num_distribution_args > 1: + if self.distribution is not None: + continous_distributions = [] + # For each distribution, split into correct # arguments + # Example: if modeling a Normal distribution, split into loc and scale + # Chunks are saved in dictionary + # If distribution arg constrained positive (e.g. scale), apply transform + for subset in continous_subsets: + chunks = torch.chunk(subset, self.num_distribution_args, dim=-1) + args = {} + for arg, (arg_name, arg_constraint) in zip( + chunks, self.distribution.arg_constraints.items() # type: ignore + ): + if arg_constraint is constraints.positive: + arg = torch.exp(arg * 0.5) + args[arg_name] = arg + continous_distributions.append(args) + return discrete_subsets, continous_distributions + + if isinstance(self, SplitInput): + return discrete_subsets, list(continous_subsets) + + return discrete_subsets, continous_subsets + + +class SplitInput(SplitOutput): + """Alias of `SplitOutput`.""" + + def __init__( + self, + discrete_dataset_shapes: list[tuple[int, int]], + continuous_dataset_shapes: list[int], + ) -> None: + super().__init__(discrete_dataset_shapes, continuous_dataset_shapes, None) + + def __call__(self, *args: Any, **kwds: Any) -> tuple[DiscreteData, ContinuousData]: + return cast( + tuple[DiscreteData, ContinuousData], super().__call__(*args, **kwds) + ) diff --git a/src/move/models/layers/encoder_decoder.py b/src/move/models/layers/encoder_decoder.py new file mode 100644 index 00000000..ec5208fd --- /dev/null +++ b/src/move/models/layers/encoder_decoder.py @@ -0,0 +1,109 @@ +__all__ = ["Encoder", "Decoder"] + +from typing import Any, Sequence + +import torch +from torch import nn + +from move.models.layers.chunk import Chunk + + +def build_network( + input_dim: int, + compress_dims: Sequence[int], + output_dim: int, + dropout_rate: float, + activation_fun_name: str, +) -> list[nn.Module]: + """Build a network that takes # input dimensions, (de)compresses them, and + returns # output dimensions using a sequence of linear, non-linear, dropout, + and batch normalization layers.""" + + activation_fun = getattr(nn, activation_fun_name) + assert issubclass(activation_fun, nn.Module) + + layers: list[nn.Module] = [] + layer_dims = [input_dim, *compress_dims] + + out_features = None + for in_features, out_features in zip(layer_dims, layer_dims[1:]): + layers.append(nn.Linear(in_features, out_features)) + layers.append(activation_fun()) + if dropout_rate > 0: + layers.append(nn.Dropout(dropout_rate)) + layers.append(nn.BatchNorm1d(out_features)) + + assert out_features is not None + layers.append(nn.Linear(out_features, output_dim)) + + return layers + + +class Encoder(nn.Sequential): + """Feed-forward network mapping an input to the arguments of an embedding + (e.g., location and scale of a latent Normal distribution), built with + :func:`build_network` and chunked into ``embedding_args`` outputs. + + Args: + input_dim: Number of input features + compress_dims: Number of units in each hidden layer + embedding_dim: Number of dimensions of the embedding + embedding_args: Number of arguments the embedding is split into + dropout_rate: Dropout rate applied after each hidden layer + activation_fun_name: Name of an activation class in `torch.nn` + """ + + num_args: int + + def __init__( + self, + input_dim: int, + compress_dims: Sequence[int], + embedding_dim: int, + embedding_args: int = 2, + dropout_rate: float = 0.0, + activation_fun_name: str = "LeakyReLU", + ) -> None: + self.num_args = embedding_args + layers = build_network( + input_dim, + compress_dims, + embedding_dim * embedding_args, + dropout_rate, + activation_fun_name, + ) + layers.append(Chunk(embedding_args)) + super().__init__(*layers) + + def __call__(self, *args: Any, **kwds: Any) -> tuple[torch.Tensor, ...]: + return super().__call__(*args, **kwds) + + +class Decoder(Encoder): + """`Encoder` configured to map a latent embedding back to a single + reconstruction output (``embedding_args=1``). + + Args: + embedding_dim: Number of dimensions of the latent embedding + compress_dims: Number of units in each hidden layer + output_dim: Number of output (reconstructed) features + dropout_rate: Dropout rate applied after each hidden layer + activation_fun_name: Name of an activation class in `torch.nn` + """ + + def __init__( + self, + embedding_dim: int, + compress_dims: Sequence[int], + output_dim: int, + dropout_rate: float = 0.0, + activation_fun_name: str = "LeakyReLU", + ) -> None: + super().__init__( + embedding_dim, + compress_dims, + output_dim, + 1, + dropout_rate, + activation_fun_name, + ) diff --git a/src/move/models/vae.py b/src/move/models/vae.py index 08f639ae..0fc8d4d6 100644 --- a/src/move/models/vae.py +++ b/src/move/models/vae.py @@ -1,747 +1,245 @@ -__all__ = ["VAE"] +__all__ = ["Vae"] -import logging -from typing import Optional, Callable +import itertools +import operator +from typing import Optional, cast import torch -from torch import nn, optim -from torch.utils.data import DataLoader - -from move.core.typing import FloatArray, IntArray - -logger = logging.getLogger("vae.py") - - -class VAE(nn.Module): - """Variational autoencoder. - - Instantiate with: - continuous_shapes: shape of the different continuous datasets if any - categorical_shapes: shape of the different categorical datasets if any - num_hidden: List of n_neurons in the hidden layers [[200, 200]] - num_latent: Number of neurons in the latent layer [15] - beta: Multiply KLD by the inverse of this value [0.0001] - continuous_weights: list of weights for each continuous dataset - categorical_weights: list of weights for each categorical dataset - dropout: Probability of dropout on forward pass [0.2] - cuda: Use CUDA (GPU accelerated training) [False] - - Raises: - ValueError: Minimum 1 latent unit - ValueError: Beta must be greater than zero. - ValueError: Dropout must be between zero and one. - ValueError: Shapes of the input data must be provided. - ValueError: Number of continuous weights must be the same as number of - continuous datasets - ValueError: Number of categorical weights must be the same as number of - categorical datasets +import torch.optim +from torch import nn + +from move.core.exceptions import CudaIsNotAvailable, ShapeAndWeightMismatch +from move.models.base import BaseVae, LossDict, VaeOutput +from move.models.layers.chunk import ContinuousData, SplitInput, SplitOutput +from move.models.layers.encoder_decoder import Decoder, Encoder + + +class Vae(BaseVae): + """Variational autoencoder with independent Gaussian latent variables and + a Gaussian/categorical decoder (MSE loss for continuous features, + cross-entropy for discrete ones). + + Args: + discrete_shapes: Shape (number of features, number of classes) of + each discrete dataset + continuous_shapes: Number of features of each continuous dataset + discrete_weights: Weight given to each discrete dataset's + reconstruction loss (defaults to 1 for each) + continuous_weights: Weight given to each continuous dataset's + reconstruction loss (defaults to 1 for each) + num_hidden: Number of units in each hidden layer of the encoder + (mirrored in the decoder) + num_latent: Number of dimensions of the latent space + kl_weight: Weight applied to the KL-divergence term of the loss + dropout_rate: Dropout rate applied in the encoder/decoder + use_cuda: Whether to move the model to a CUDA device """ def __init__( self, - categorical_shapes: Optional[list[tuple[int, ...]]] = None, - continuous_shapes: Optional[list[int]] = None, - categorical_weights: Optional[list[int]] = None, - continuous_weights: Optional[list[int]] = None, + discrete_shapes: list[tuple[int, int]], + continuous_shapes: list[int], + discrete_weights: Optional[list[float]] = None, + continuous_weights: Optional[list[float]] = None, num_hidden: list[int] = [200, 200], num_latent: int = 20, - beta: float = 0.01, - dropout: float = 0.2, - cuda: bool = False, - ): + kl_weight: float = 0.01, + dropout_rate: float = 0.2, + use_cuda: bool = False, + ) -> None: + super().__init__() + + # Validate and save arguments + if sum(num_hidden) <= 0: + raise ValueError( + "Number of hidden units in encoder/decoder must be non-negative." + ) + self.num_hidden = num_hidden if num_latent < 1: - raise ValueError(f"Minimum 1 latent unit. Input was {num_latent}.") - - if beta <= 0: - raise ValueError("Beta must be greater than zero.") - - if not (0 <= dropout < 1): - raise ValueError("Dropout must be between zero and one.") - - if continuous_shapes is None and categorical_shapes is None: - raise ValueError("Shapes of the input data must be provided.") + raise ValueError("Latent space size must be non-negative.") + self.num_latent = num_latent - self.input_size = 0 - if continuous_shapes is not None: - self.num_continuous = sum(continuous_shapes) - self.input_size += self.num_continuous - self.continuous_shapes = continuous_shapes + if kl_weight <= 0: + raise ValueError("KLD weight must be greater than zero.") + self.kl_weight = kl_weight + + if not (0 <= dropout_rate < 1): + raise ValueError("Dropout rate must be between [0, 1).") + self.dropout_rate = dropout_rate + + if discrete_shapes is None and continuous_shapes is None: + raise ValueError("Shapes of input datasets must be provided.") + + self.discrete_shapes = discrete_shapes + self.num_disc_features = 0 + self.discrete_weights = [1.0] * len(self.discrete_shapes) + if discrete_shapes is not None and len(discrete_shapes) > 0: + (*shapes_1d,) = itertools.starmap(operator.mul, discrete_shapes) + self.num_disc_features = sum(shapes_1d) + if discrete_weights is not None: + if len(discrete_shapes) != len(discrete_weights): + raise ShapeAndWeightMismatch( + len(discrete_shapes), len(discrete_weights) + ) + self.discrete_weights = discrete_weights + self.continuous_shapes = continuous_shapes + self.num_cont_features = 0 + self.continuous_weights = [1.0] * len(self.continuous_shapes) + if continuous_shapes is not None and len(continuous_shapes) > 0: + self.num_cont_features = sum(continuous_shapes) if continuous_weights is not None: - self.continuous_weights = continuous_weights if len(continuous_shapes) != len(continuous_weights): - raise ValueError( - "Number of continuous weights must be the same as" - " number of continuous datasets" + raise ShapeAndWeightMismatch( + len(continuous_shapes), len(continuous_weights) ) - else: - self.num_continuous = 0 - - if categorical_shapes is not None: - self.num_categorical = sum( - [int.__mul__(*shape) for shape in categorical_shapes] - ) - self.input_size += self.num_categorical - self.categorical_shapes = categorical_shapes - - if categorical_weights is not None: - self.categorical_weights = categorical_weights - if len(categorical_shapes) != len(categorical_weights): - raise ValueError( - "Number of categorical weights must be the same as" - " number of categorical datasets" - ) - else: - self.num_categorical = 0 - - super(VAE, self).__init__() - - # Initialize simple attributes - self.beta = beta - self.num_hidden = num_hidden - self.num_latent = num_latent - self.dropout = dropout - - self.device = torch.device("cuda" if cuda == True else "cpu") - - # Activation functions - self.relu = nn.LeakyReLU() - self.log_softmax = nn.LogSoftmax(dim=1) - self.dropoutlayer = nn.Dropout(p=self.dropout) - - # Initialize lists for holding hidden layers - self.encoderlayers = nn.ModuleList() - self.encodernorms = nn.ModuleList() - self.decoderlayers = nn.ModuleList() - self.decodernorms = nn.ModuleList() - - ### Layers - # Hidden layers - for nin, nout in zip([self.input_size] + self.num_hidden, self.num_hidden): - self.encoderlayers.append(nn.Linear(nin, nout)) - self.encodernorms.append(nn.BatchNorm1d(nout)) - - # Latent layers - self.mu = nn.Linear(self.num_hidden[-1], self.num_latent) # mu layer - self.var = nn.Linear(self.num_hidden[-1], self.num_latent) # logvariance layer - - # Decoding layers - for nin, nout in zip( - [self.num_latent] + self.num_hidden[::-1], self.num_hidden[::-1] - ): - self.decoderlayers.append(nn.Linear(nin, nout)) - self.decodernorms.append(nn.BatchNorm1d(nout)) - - # Reconstruction - output layers - self.out = nn.Linear(self.num_hidden[0], self.input_size) # to output - - def encode(self, x: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]: - """ - Encodes the data in the data loader and returns the encoded matrix. - - Args: - x: input data - - Returns: - A tuple containing: - mean latent vector - log-variance latent vector - """ - # Hidden layers - for encoderlayer, encodernorm in zip(self.encoderlayers, self.encodernorms): - x = encoderlayer(x) - x = self.relu(x) - x = self.dropoutlayer(x) - x = encodernorm(x) - - return self.mu(x), self.var(x) - - def reparameterize(self, mu: torch.Tensor, logvar: torch.Tensor) -> torch.Tensor: - """ - Performs reparametrization trick - - Args: - mu: mean latent vector - logvar: log-variance latent vector - - Returns: - sample from latent space distribution - """ - std = torch.exp(0.5 * logvar) - eps = torch.randn_like(std) - - return eps.mul(std).add_(mu) - - def decompose_categorical(self, reconstruction: torch.Tensor) -> list[torch.Tensor]: - """ - Returns list of final reconstructions (after applying - log-softmax to the outputs of decoder) of each categorical class - - Args: - reconstruction: results of final layer of decoder - - Returns: - final reconstructions of each categorical class - """ - cat_tmp = reconstruction.narrow(1, 0, self.num_categorical) - - # handle soft max for each categorical dataset - cat_out = [] - pos = 0 - for cat_shape in self.categorical_shapes: - cat_dataset = cat_tmp[:, pos : (cat_shape[0] * cat_shape[1] + pos)] - - cat_out_tmp = cat_dataset.view( - cat_dataset.shape[0], cat_shape[0], cat_shape[1] - ) - cat_out_tmp = cat_out_tmp.transpose(1, 2) - cat_out_tmp = self.log_softmax(cat_out_tmp) - - cat_out.append(cat_out_tmp) - pos += cat_shape[0] * cat_shape[1] - - return cat_out - - def decode( - self, x: torch.Tensor - ) -> tuple[Optional[list[torch.Tensor]], Optional[torch.Tensor]]: - """ - Decode to the input space from the latent space - - Args: - x: sample from latent space distribution - - Returns: - A tuple containing: - cat_out: - list of reconstructions of every categorical data class - con_out: - reconstruction of continuous data - """ - for decoderlayer, decodernorm in zip(self.decoderlayers, self.decodernorms): - x = decoderlayer(x) - x = self.relu(x) - x = self.dropoutlayer(x) - x = decodernorm(x) - - reconstruction = self.out(x) - - # Decompose reconstruction to categorical and continuous variables - # if both types are in the input - cat_out, con_out = None, None - if self.num_categorical > 0: - cat_out = self.decompose_categorical(reconstruction) - if self.num_continuous > 0: - con_out = reconstruction.narrow( - 1, self.num_categorical, self.num_continuous - ) - - return cat_out, con_out - - def forward( - self, tensor: torch.Tensor - ) -> tuple[list[torch.Tensor], torch.Tensor, torch.Tensor, torch.Tensor]: - """ - Forward propagate through the VAE network - - Args: - tensor (torch.Tensor): input data - - Returns: - (tuple): a tuple containing: - cat_out (list): list of reconstructions of every categorical - data class - con_out (torch.Tensor): reconstructions of continuous data - mu (torch.Tensor): mean latent vector - logvar (torch.Tensor): mean log-variance vector - """ - mu, logvar = self.encode(tensor) - z = self.reparameterize(mu, logvar) - cat_out, con_out = self.decode(z) - - return cat_out, con_out, mu, logvar - - def calculate_cat_error( - self, - cat_in: torch.Tensor, - cat_out: list[torch.Tensor], - ) -> torch.Tensor: - """ - Calculates errors (cross-entropy) for categorical data reconstructions - - Args: - cat_in: - input categorical data - cat_out: - list of reconstructions of every categorical data class - - Returns: - torch.Tensor: - Errors (cross-entropy) for categorical data reconstructions - """ - batch_size = cat_in.shape[0] - - # calcualte target values for all cat datasets - count = 0 - cat_errors = [] - pos = 0 - for cat_shape in self.categorical_shapes: - cat_dataset = cat_in[:, pos : (cat_shape[0] * cat_shape[1] + pos)] - - cat_dataset = cat_dataset.view(cat_in.shape[0], cat_shape[0], cat_shape[1]) - cat_target = cat_dataset - cat_target = cat_target.argmax(2) - cat_target[cat_dataset.sum(dim=2) == 0] = -1 - cat_target = cat_target.to(self.device) - - # Cross entropy loss for categroical - loss = nn.NLLLoss(reduction="sum", ignore_index=-1) - cat_errors.append( - loss(cat_out[count], cat_target) / (batch_size * cat_shape[0]) - ) - count += 1 - pos += cat_shape[0] * cat_shape[1] - - cat_errors = torch.stack(cat_errors) - return cat_errors - - def calculate_con_error( - self, con_in: torch.Tensor, con_out: torch.Tensor, loss: Callable[[torch.Tensor, torch.Tensor], torch.Tensor] - ) -> torch.Tensor: - """ - Calculates errors (MSE) for continuous data reconstructions - - Args: - con_in: input continuous data - con_out: reconstructions of continuous data - loss: loss function - - Returns: - MSE loss - """ - batch_size = con_in.shape[0] - total_shape = 0 - con_errors_list: list[torch.Tensor] = [] - for s in self.continuous_shapes: - c_in = con_in[:, total_shape : (s + total_shape - 1)] - c_re = con_out[:, total_shape : (s + total_shape - 1)] - error = loss(c_re, c_in) / batch_size - con_errors_list.append(error) - total_shape += s - - con_errors = torch.stack(con_errors_list) - con_errors = con_errors / torch.Tensor(self.continuous_shapes).to(self.device) - MSE = torch.sum( - con_errors * torch.Tensor(self.continuous_weights).to(self.device) - ) - return MSE - - # Reconstruction + KL divergence losses summed over all elements and batch - def loss_function( - self, - cat_in: torch.Tensor, - cat_out: list[torch.Tensor], - con_in: torch.Tensor, - con_out: torch.Tensor, - mu: torch.Tensor, - logvar: torch.Tensor, - kld_w: float, - ) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: - """ - Calculates the loss for data reconstructions - - Args: - cat_in: input categorical data - cat_out: list of reconstructions of every categorical data class - con_in: input continuous data - con_out: reconstructions of continuous data - mu: mean latent vector - logvar: mean log-variance vector - kld_w: kld weight - - Returns: - (tuple): a tuple containing: - total loss on train set during the training of the epoch - BCE loss on train set during the training of the epoch - SSE loss on train set during the training of the epoch - KLD loss on train set during the training of the epoch - """ - - MSE = 0 - CE = 0 - # calculate loss for catecorical data if in the input - if cat_out is not None: - cat_errors = self.calculate_cat_error(cat_in, cat_out) - if self.categorical_weights is not None: - CE = torch.sum( - cat_errors * torch.Tensor(self.categorical_weights).to(self.device) - ) - else: - CE = torch.sum(cat_errors) / len(cat_errors) - - # calculate loss for continuous data if in the input - if con_out is not None: - batch_size = con_in.shape[0] - # Mean square error loss for continauous - loss = nn.MSELoss(reduction="sum") - # set missing data to 0 to remove any loss these would provide - con_out[con_in == 0] = 0 - - # include different weights for each omics dataset - if self.continuous_weights is not None: - MSE = self.calculate_con_error(con_in, con_out, loss) - else: - MSE = loss(con_out, con_in) / (batch_size * self.num_continuous) - - # see Appendix B from VAE paper: - # Kingma and Welling. Auto-Encoding Variational Bayes. ICLR, 2014 - # https://arxiv.org/abs/1312.6114 - # 0.5 * sum(1 + log(sigma^2) - mu^2 - sigma^2) - KLD = -0.5 * torch.sum(1 + logvar - mu.pow(2) - logvar.exp()) / (batch_size) - - KLD_weight = self.beta * kld_w - loss = CE + MSE + KLD * KLD_weight - - return loss, CE, MSE, KLD * KLD_weight - - def encoding( - self, - train_loader: DataLoader, - epoch: int, - lrate: float, - kld_w: float, - ) -> tuple[float, float, float, float]: - """ - One iteration of VAE - - Args: - train_loader: Dataloader with train dataset - epoch: the epoch - lrate: learning rate for the model - kld_w: float of KLD weight - - Returns: - (tuple): a tuple containing: - total loss on train set during the training of the epoch - BCE loss on train set during the training of the epoch - SSE loss on train set during the training of the epoch - KLD loss on train set during the training of the epoch - """ - self.train() - optimizer = optim.Adam(self.parameters(), lr=lrate) - - epoch_loss = 0 - epoch_kldloss = 0 - epoch_sseloss = 0 - epoch_bceloss = 0 - - for _, (cat, con) in enumerate(train_loader): - # Move input to GPU if requested - cat = cat.to(self.device) - con = con.to(self.device) - - if self.num_categorical > 0 and self.num_continuous > 0: - tensor = torch.cat((cat, con), 1) - elif self.num_categorical > 0: - tensor = cat - elif self.num_continuous > 0: - tensor = con - else: - assert False, "Must have at least 1 categorial or 1 continuous feature" - - optimizer.zero_grad() - - cat_out, con_out, mu, logvar = self(tensor) - - loss, bce, sse, kld = self.loss_function( - cat, cat_out, con, con_out, mu, logvar, kld_w - ) - loss.backward() - - epoch_loss += loss.data.item() - epoch_kldloss += kld.data.item() - - if self.num_continuous > 0: - epoch_sseloss += sse.data.item() - - if self.num_categorical > 0: - epoch_bceloss += bce.data.item() + self.continuous_weights = continuous_weights - optimizer.step() + self.in_features = self.num_disc_features + self.num_cont_features - logger.info( - "\tEpoch: {}\tLoss: {:.6f}\tCE: {:.7f}\tSSE: {:.6f}\t" - "KLD: {:.4f}\tBatchsize: {}".format( - epoch, - epoch_loss / len(train_loader), - epoch_bceloss / len(train_loader), - epoch_sseloss / len(train_loader), - epoch_kldloss / len(train_loader), - train_loader.batch_size, - ) + self.encoder = Encoder( + self.in_features, + num_hidden, + num_latent, + embedding_args=self.embedding_args, + dropout_rate=dropout_rate, ) - return ( - epoch_loss / len(train_loader), - epoch_bceloss / len(train_loader), - epoch_sseloss / len(train_loader), - epoch_kldloss / len(train_loader), + self.decoder = Decoder( + num_latent, + num_hidden[::-1], + self.in_features, + dropout_rate=dropout_rate, ) + self.log_softmax = nn.LogSoftmax(dim=-1) + self.split_input = SplitInput(self.discrete_shapes, self.continuous_shapes) + self.split_output = SplitOutput(self.discrete_shapes, self.continuous_shapes) - def make_cat_recon_out(self, length: int) -> tuple[torch.Tensor, torch.Tensor, int]: - """ - Initiate empty tensors for categorical data - - Args: - length: number of samples - - Returns: - (tuple): a tuple containing: - cat_class: empty tensor for input categorical data - cat_recon: empty tensor for reconstructed categorical data - cat_total_shape: number of features of linearized one hot - categorical data - """ - cat_total_shape = 0 - for cat_shape in self.categorical_shapes: - cat_total_shape += cat_shape[0] - - cat_class = torch.empty((length, cat_total_shape)).int() - cat_recon = torch.empty((length, cat_total_shape)).int() - return cat_class, cat_recon, cat_total_shape - - def get_cat_recon( - self, batch: int, cat_total_shape: int, cat: torch.Tensor, cat_out: torch.Tensor - ) -> tuple[IntArray, IntArray]: - """ - Generates reconstruction data of categorical data class + self.nll_loss = nn.NLLLoss(reduction="sum", ignore_index=-1) + self.mse_loss = nn.MSELoss(reduction="sum") - Args: - batch: number of samples in the batch - cat_total_shape: number of features of linearized one hot - categorical data - cat: input categorical data - cat_out: reconstructed categorical data - - Returns: - (tuple): a tuple containing: - cat_out_class: reconstructed categorical data - cat_target: input categorical data - """ - count = 0 - cat_out_class = torch.empty((batch, cat_total_shape)).int() - cat_target = torch.empty((batch, cat_total_shape)).int() - pos = 0 - shape_1 = 0 - for cat_shape in self.categorical_shapes: - # Get input categorical data - cat_in_tmp = cat[:, pos : (cat_shape[0] * cat_shape[1] + pos)] - cat_in_tmp = cat_in_tmp.view(cat.shape[0], cat_shape[0], cat_shape[1]) - - # Calculate target values for input - cat_target_tmp = cat_in_tmp - cat_target_tmp = torch.argmax(cat_target_tmp.detach(), dim=2) - cat_target_tmp[cat_in_tmp.sum(dim=2) == 0] = -1 - cat_target[ - :, shape_1 : (cat_shape[0] + shape_1) - ] = cat_target_tmp # .numpy() - - # Get reconstructed categorical data - cat_out_tmp = cat_out[count] - cat_out_tmp = cat_out_tmp.transpose(1, 2) - cat_out_class[:, shape_1 : (cat_shape[0] + shape_1)] = torch.argmax( - cat_out_tmp, dim=2 - ) # .numpy() - - # make counts for next dataset - pos += cat_shape[0] * cat_shape[1] - shape_1 += cat_shape[0] - count += 1 - - cat_target = cat_target.numpy() - cat_out_class = cat_out_class.numpy() - - return cat_out_class, cat_target - - def _validate_batch(self, batch: tuple[torch.Tensor, torch.Tensor]) -> torch.Tensor: - """ - Returns the batch of categorical and continuous data if they are not - None + if use_cuda and not torch.cuda.is_available(): + raise CudaIsNotAvailable() + self.use_cuda = use_cuda - Args: - batch: batches of categorical and continuous data + device = torch.device("cuda" if use_cuda else "cpu") + self.to(device) - Returns: - a formed batch - """ - cat, con = batch - cat = cat.to(self.device) - con = con.to(self.device) + def encode(self, x: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]: + """Encode a batch into the location and scale of its latent Normal + distribution.""" + z_loc, z_logvar, *_ = self.encoder(x) + return z_loc, torch.exp(z_logvar * 0.5) - if self.num_categorical == 0: - return con - elif self.num_continuous == 0: - return cat - return torch.cat((cat, con), dim=1) + def reparameterize(self, loc: torch.Tensor, scale: torch.Tensor) -> torch.Tensor: + """Sample from ``Normal(loc, scale)`` using the reparameterization + trick.""" + eps = torch.randn_like(scale) + return eps.mul(scale).add_(loc) - @torch.no_grad() - def project(self, dataloader: DataLoader) -> FloatArray: - """Generates an embedding of the data contained in the DataLoader. + def decode(self, z: torch.Tensor) -> tuple[torch.Tensor, ...]: + """Decode a latent sample into reconstruction logits/values.""" + return self.decoder(z) - Args: - dataloader: A DataLoader with categorical or continuous data + def project(self, batch: torch.Tensor) -> torch.Tensor: + """Return the latent location (mean) for a batch.""" + return self.encode(batch)[0] - Returns: - FloatArray: Embedding - """ - self.eval() - embedding = [] - for batch in dataloader: - batch = self._validate_batch(batch) - *_, mu, _ = self(batch) - embedding.append(mu) - embedding = torch.cat(embedding, dim=0).cpu().numpy() - return embedding - - @torch.no_grad() - def reconstruct( - self, dataloader: DataLoader - ) -> tuple[list[FloatArray], FloatArray]: - """ - Generates a reconstruction of the data contained in the DataLoader. + def reconstruct(self, batch: torch.Tensor, as_one: bool = False): + """Reconstruct a batch. Args: - dataloader: A DataLoader with categorical or continuous data - - Returns: - A list of categorical reconstructions and the continuous - reconstruction - """ - self.eval() - cat_recons = [[] for _ in range(len(self.categorical_shapes))] - con_recons = [] - for batch in dataloader: - batch = self._validate_batch(batch) - cat_recon, con_recon, *_ = self(batch) - if cat_recon is not None: - for i, cat in enumerate(cat_recon): - cat_recons[i].append(torch.argmax(cat, dim=1)) - if con_recon is not None: - con_recons.append(con_recon) - if cat_recons: - cat_recons = [torch.cat(cats, dim=0).cpu().numpy() for cats in cat_recons] - if con_recons: - con_recons = torch.cat(con_recons, dim=0).cpu().numpy() - return cat_recons, con_recons - - @torch.no_grad() - def latent( - self, dataloader: DataLoader, kld_weight: float - ) -> tuple[FloatArray, FloatArray, IntArray, IntArray, FloatArray, float, float]: - """ - Iterate through validation or test dataset + batch: Input batch + as_one: If True, return the concatenated reconstruction; if + False, return separate discrete/continuous reconstructions + """ + out = self(batch)["x_recon"] + if as_one: + return out + out_disc, out_cont = self.split_output(out) + # torch.cat rejects an empty list, which happens when there are no + # discrete/continuous datasets at all (e.g. a continuous-only model). + if len(out_disc) > 0: + recon_disc = torch.cat( + [logits.flatten(start_dim=1) for logits in out_disc], dim=1 + ) + else: + recon_disc = out.new_zeros((batch.size(0), 0)) + if len(out_cont) > 0: + recon_cont = torch.cat(cast(ContinuousData, out_cont), dim=1) + else: + recon_cont = out.new_zeros((batch.size(0), 0)) + return recon_disc, recon_cont + + def forward(self, x: torch.Tensor) -> VaeOutput: + """Encode, sample, and decode a batch.""" + z_loc, z_scale = self.encode(x) + z = self.reparameterize(z_loc, z_scale) + x_recon, *_ = self.decode(z) + return { + "z_loc": z_loc, + "z_scale": z_scale, + "x_recon": x_recon, + } + + def compute_loss(self, batch: torch.Tensor, annealing_factor: float) -> LossDict: + """Compute the ELBO loss (weighted NLL + MSE reconstruction terms + plus a weighted KL-divergence term) for a batch. Args: - dataloader: Dataloader with test dataset - kld_weight: KLD weight - - Returns: - (tuple): a tuple containing: - latent: array of VAE latent space mean vectors values - latent_var: array of VAE latent space logvar vectors values - cat_recon: reconstructed categorical data - cat_class: input categorical data - con_recon: reconstructions of continuous data - test_loss: total loss on test set - test_likelihood: total likelihood on test set - """ - - self.eval() - test_loss = 0 - test_likelihood = 0 - - num_samples = dataloader.dataset.num_samples - - latent = torch.empty((num_samples, self.num_latent)) - latent_var = torch.empty((num_samples, self.num_latent)) - - # reconstructed output - if self.num_categorical > 0: - cat_class, cat_recon, cat_total_shape = self.make_cat_recon_out(num_samples) + batch: Input batch + annealing_factor: Weight applied to the KL-divergence term + """ + # Split concatenated input + batch_disc, batch_cont = self.split_input(batch) + # Split concatenated output + out = self(batch) + out_disc, out_cont = self.split_output(out["x_recon"]) + + # Compute discrete dataset losses + disc_losses = [] + for disc_input, disc_logits, disc_wt in zip( + batch_disc, out_disc, self.discrete_weights + ): + disc_recon = self.log_softmax(disc_logits).transpose(1, 2) + disc_cats = disc_input.argmax(dim=-1) + na_mask = disc_input.sum(dim=-1) == 0 + disc_cats[na_mask] = -1.0 + multiplier = disc_wt / operator.mul(*disc_input.shape[:-1]) + loss = self.nll_loss(disc_recon, disc_cats) * multiplier + disc_losses.append(loss) + if len(disc_losses) > 0: + disc_loss = torch.stack(disc_losses).sum() else: - cat_class = None - cat_recon = None + disc_loss = torch.zeros(()) - con_recon = ( - None - if self.num_continuous == 0 - else torch.empty((num_samples, self.num_continuous)) - ) + # Compute continuous dataset losses + cont_losses = [] + for cont_input, cont_recon, cont_wt in zip( + batch_cont, out_cont, self.continuous_weights + ): + na_mask = (cont_input == 0).logical_not().float() + multiplier = cont_wt / operator.mul(*cont_input.shape) + loss = self.mse_loss(na_mask * cont_recon, cont_input) * multiplier + cont_losses.append(loss) + if len(cont_losses) > 0: + cont_loss = torch.stack(cont_losses).sum() + else: + cont_loss = torch.zeros(()) - row = 0 - for (cat, con) in dataloader: - cat = cat.to(self.device) - con = con.to(self.device) - - # get dataset - if self.num_categorical > 0 and self.num_continuous > 0: - tensor = torch.cat((cat, con), 1) - elif self.num_categorical > 0: - tensor = cat - elif self.num_continuous > 0: - tensor = con - else: - assert False, "Must have at least 1 categorial or 1 continuous feature" - - # Evaluate - cat_out, con_out, mu, logvar = self(tensor) - - mu = mu.to(self.device) - logvar = logvar.to(self.device) - batch = len(mu) - - loss, bce, sse, _ = self.loss_function( - cat, cat_out, con, con_out, mu, logvar, kld_weight - ) - test_likelihood += bce + sse - test_loss += loss.data.item() - - if self.num_categorical > 0: - cat_out_class, cat_target = self.get_cat_recon( - batch, cat_total_shape, cat, cat_out - ) - cat_recon[row : row + len(cat_out_class)] = torch.Tensor(cat_out_class) - cat_class[row : row + len(cat_target)] = torch.Tensor(cat_target) - - if self.num_continuous > 0: - con_recon[row : row + len(con_out)] = con_out - - latent_var[row : row + len(logvar)] = logvar - latent[row : row + len(mu)] = mu - row += len(mu) - - test_loss /= len(dataloader) - logger.info("====> Test set loss: {:.4f}".format(test_loss)) - - latent = latent.numpy() - latent_var = latent_var.numpy() - cat_recon = cat_recon.numpy() - cat_class = cat_class.numpy() - con_recon = con_recon.numpy() - - assert row == num_samples - return ( - latent, - latent_var, - cat_recon, - cat_class, - con_recon, - test_loss, - test_likelihood, + # Compute KL divergence + z_loc, z_var = out["z_loc"], out["z_scale"] ** 2 + kl_div = ( + -0.5 * torch.sum(1 + z_var.log() - z_loc.pow(2) - z_var) / batch.size(0) ) - def __repr__(self) -> str: - return ( - f"VAE ({self.input_size} ⇄ {' ⇄ '.join(map(str, self.num_hidden))}" - f" ⇄ {self.num_latent})" - ) + # Compute ELBO + kl_weight = annealing_factor * self.kl_weight + elbo = disc_loss + cont_loss + kl_div * kl_weight + return { + "elbo": elbo, + "discrete_loss": disc_loss, + "continuous_loss": cont_loss, + "kl_div": kl_div, + "kl_weight": kl_weight, + } diff --git a/src/move/models/vae_distribution.py b/src/move/models/vae_distribution.py new file mode 100644 index 00000000..88a09acc --- /dev/null +++ b/src/move/models/vae_distribution.py @@ -0,0 +1,270 @@ +__all__ = ["VaeDistribution", "VaeNormal"] + +import itertools +import operator +from typing import Optional, Type, cast + +import torch +import torch.optim +from torch.distributions import ( + Categorical, + Distribution, + Normal, + kl_divergence, +) + +from move.core.exceptions import CudaIsNotAvailable, ShapeAndWeightMismatch +from move.models.base import BaseVae, LossDict, VaeOutput +from move.models.layers.chunk import ( + ContinuousDistribution, + SplitInput, + SplitOutput, +) +from move.models.layers.encoder_decoder import Decoder, Encoder + + +class VaeDistribution(BaseVae): + """Variational autoencoder whose decoder parameterizes an explicit + probability distribution over the reconstruction (Categorical for + discrete features, :attr:`decoder_distribution` for continuous ones), + with the loss computed as the negative log-likelihood under that + distribution rather than a fixed cross-entropy/MSE loss. + + Args: + discrete_shapes: Shape (number of features, number of classes) of + each discrete dataset + continuous_shapes: Number of features of each continuous dataset + discrete_weights: Weight given to each discrete dataset's + reconstruction loss (defaults to 1 for each) + continuous_weights: Weight given to each continuous dataset's + reconstruction loss (defaults to 1 for each) + num_hidden: Number of units in each hidden layer of the encoder + (mirrored in the decoder) + num_latent: Number of dimensions of the latent space + kl_weight: Weight applied to the KL-divergence term of the loss + dropout_rate: Dropout rate applied in the encoder/decoder + use_cuda: Whether to move the model to a CUDA device + """ + + def __init__( + self, + discrete_shapes: list[tuple[int, int]], + continuous_shapes: list[int], + discrete_weights: Optional[list[float]] = None, + continuous_weights: Optional[list[float]] = None, + num_hidden: list[int] = [200, 200], + num_latent: int = 20, + kl_weight: float = 0.01, + dropout_rate: float = 0.2, + use_cuda: bool = False, + ) -> None: + super().__init__() + + # Validate and save arguments + if sum(num_hidden) <= 0: + raise ValueError( + "Number of hidden units in encoder/decoder must be non-negative." + ) + self.num_hidden = num_hidden + + if num_latent < 1: + raise ValueError("Latent space size must be non-negative.") + self.num_latent = num_latent + + if kl_weight <= 0: + raise ValueError("KLD weight must be greater than zero.") + self.kl_weight = kl_weight + + if not (0 <= dropout_rate < 1): + raise ValueError("Dropout rate must be between [0, 1).") + self.dropout_rate = dropout_rate + + if discrete_shapes is None and continuous_shapes is None: + raise ValueError("Shapes of input datasets must be provided.") + + self.discrete_shapes = discrete_shapes + self.num_disc_features = 0 + self.discrete_weights = [1.0] * len(self.discrete_shapes) + if discrete_shapes is not None and len(discrete_shapes) > 0: + (*shapes_1d,) = itertools.starmap(operator.mul, discrete_shapes) + self.num_disc_features = sum(shapes_1d) + if discrete_weights is not None: + if len(discrete_shapes) != len(discrete_weights): + raise ShapeAndWeightMismatch( + len(discrete_shapes), len(discrete_weights) + ) + self.discrete_weights = discrete_weights + + self.continuous_shapes = continuous_shapes + self.num_cont_features = 0 + self.continuous_weights = [1.0] * len(self.continuous_shapes) + if continuous_shapes is not None and len(continuous_shapes) > 0: + self.num_cont_features = sum(continuous_shapes) + if continuous_weights is not None: + if len(continuous_shapes) != len(continuous_weights): + raise ShapeAndWeightMismatch( + len(continuous_shapes), len(continuous_weights) + ) + self.continuous_weights = continuous_weights + + self.split_input = SplitInput(self.discrete_shapes, self.continuous_shapes) + self.split_output = SplitOutput( + self.discrete_shapes, + self.continuous_shapes, + self.decoder_distribution, + # continuous_activation_name="Tanh", + ) + + self.in_features = self.num_disc_features + self.num_cont_features + + self.encoder = Encoder( + self.in_features, + num_hidden, + num_latent, + embedding_args=self.embedding_args, + dropout_rate=dropout_rate, + ) + + self.decoder = Decoder( + num_latent, + num_hidden[::-1], + self.split_output.num_expected_features, + dropout_rate=dropout_rate, + ) + + if use_cuda and not torch.cuda.is_available(): + raise CudaIsNotAvailable() + self.use_cuda = use_cuda + + device = torch.device("cuda" if use_cuda else "cpu") + self.to(device) + + @property + def decoder_distribution(self) -> Type[Distribution]: + """Distribution family used to model continuous reconstructions.""" + return Normal + + def encode(self, x: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]: + """Encode a batch into the location and scale of its latent Normal + distribution.""" + z_loc, z_logvar, *_ = self.encoder(x) + return z_loc, torch.exp(z_logvar * 0.5) + + def reparameterize(self, loc: torch.Tensor, scale: torch.Tensor) -> torch.Tensor: + """Sample from ``Normal(loc, scale)`` using the reparameterization + trick.""" + eps = torch.randn_like(scale) + return eps.mul(scale).add_(loc) + + def decode(self, z: torch.Tensor) -> tuple[torch.Tensor, ...]: + """Decode a latent sample into the parameters of the reconstruction + distribution(s).""" + return self.decoder(z) + + def project(self, batch: torch.Tensor) -> torch.Tensor: + """Return the latent location (mean) for a batch.""" + return self.encode(batch)[0] + + def reconstruct(self, batch: torch.Tensor, as_one: bool = False): + """Reconstruct a batch using the mean of each output distribution. + + Args: + batch: Input batch + as_one: If True, return the concatenated reconstruction; if + False, return separate discrete/continuous reconstructions + """ + out = self(batch)["x_recon"] + out_disc, out_cont = self.split_output(out) + out_cont = cast(ContinuousDistribution, out_cont) + recon_disc = torch.cat( + [logits.flatten(start_dim=1) for logits in out_disc], dim=1 + ) + # get location only (mean) + recon_cont = torch.cat([args["loc"] for args in out_cont], dim=1) + if as_one: + return torch.cat((recon_disc, recon_cont), dim=1) + return recon_disc, recon_cont + + def forward(self, x: torch.Tensor) -> VaeOutput: + """Encode, sample, and decode a batch.""" + z_loc, z_scale = self.encode(x) + z = self.reparameterize(z_loc, z_scale) + x_recon, *_ = self.decode(z) + return { + "z_loc": z_loc, + "z_scale": z_scale, + "x_recon": x_recon, + } + + @staticmethod + def compute_log_prob( + dist: Type[Distribution], + x: torch.Tensor, + ignore_mask: Optional[torch.Tensor] = None, + **dist_args + ): + """Compute the log of the probability density of the likelihood p(x|z).""" + px = dist(**dist_args) + out = px.log_prob(x) + if ignore_mask is None: + return torch.sum(out, dim=-1).mean() + out = out * ignore_mask + return out.sum(dim=-1).sum() / ignore_mask.sum(-1).sum() + + @staticmethod + def compute_kl_div(qz_loc: torch.Tensor, qz_scale: torch.Tensor): + """Compute the KL divergence between posterior q(z|x) and prior p(z). + The prior has a Normal(0, 1) distribution.""" + qz = Normal(qz_loc, qz_scale) + pz = Normal(0.0, 1.0) + return kl_divergence(qz, pz).sum(dim=-1).mean() + + def compute_loss(self, batch: torch.Tensor, annealing_factor: float) -> LossDict: + """Compute the ELBO loss (weighted negative log-likelihood + reconstruction terms plus a weighted KL-divergence term) for a batch. + + Args: + batch: Input batch + annealing_factor: Weight applied to the KL-divergence term + """ + # Split concatenated input + batch_disc, batch_cont = self.split_input(batch) + # Split concatenated output + out = self(batch) + out_disc, out_cont = self.split_output(out["x_recon"]) + out_cont = cast(ContinuousDistribution, out_cont) + + # Compute discrete dataset losses + disc_rec_loss = torch.zeros(()) + for i, args in enumerate(out_disc): + y = torch.argmax(batch_disc[i], dim=-1) + ignore_mask = torch.any(batch_disc[i] == 1, dim=-1).float() # Ignore NaNs + disc_rec_loss -= self.discrete_weights[i] * self.compute_log_prob( + Categorical, y, ignore_mask, logits=args + ) + + # Compute continuous dataset losses + cont_rec_loss = torch.zeros(()) + for i, args in enumerate(out_cont): + ignore_mask = torch.logical_not(batch_cont[i] == 0.0) # Ignore NaNs + cont_rec_loss -= self.continuous_weights[i] * self.compute_log_prob( + self.decoder_distribution, batch_cont[i], ignore_mask, **args + ) + + # Calculate overall reconstruction and regularization loss + rec_loss = disc_rec_loss + cont_rec_loss + reg_loss = self.compute_kl_div(out["z_loc"], out["z_scale"]) + + # Compute ELBO + kl_weight = annealing_factor * self.kl_weight + elbo = rec_loss + reg_loss * kl_weight + return { + "elbo": elbo, + "discrete_loss": disc_rec_loss, + "continuous_loss": cont_rec_loss, + "kl_div": reg_loss, + "kl_weight": kl_weight, + } + + +VaeNormal = VaeDistribution diff --git a/src/move/models/vae_legacy.py b/src/move/models/vae_legacy.py new file mode 100644 index 00000000..3cc6b27f --- /dev/null +++ b/src/move/models/vae_legacy.py @@ -0,0 +1,745 @@ +__all__ = ["VAE"] + +import logging +from typing import Callable, Optional + +import torch +from torch import nn, optim +from torch.utils.data import DataLoader + +from move.core.typing import FloatArray, IntArray + +logger = logging.getLogger("vae.py") + + +class VAE(nn.Module): + """Variational autoencoder. + + Args: + continuous_shapes: shape of the different continuous datasets if any + categorical_shapes: shape of the different categorical datasets if any + num_hidden: List of n_neurons in the hidden layers [[200, 200]] + num_latent: Number of neurons in the latent layer [15] + beta: Multiply KLD by the inverse of this value [0.0001] + continuous_weights: list of weights for each continuous dataset + categorical_weights: list of weights for each categorical dataset + dropout: Probability of dropout on forward pass [0.2] + cuda: Use CUDA (GPU accelerated training) [False] + + Raises: + ValueError: Minimum 1 latent unit + ValueError: Beta must be greater than zero. + ValueError: Dropout must be between zero and one. + ValueError: Shapes of the input data must be provided. + ValueError: Number of continuous weights must match number of continuous datasets. + ValueError: Number of categorical weights must match number of categorical datasets. + """ + + def __init__( + self, + categorical_shapes: Optional[list[tuple[int, ...]]] = None, + continuous_shapes: Optional[list[int]] = None, + categorical_weights: Optional[list[int]] = None, + continuous_weights: Optional[list[int]] = None, + num_hidden: list[int] = [200, 200], + num_latent: int = 20, + beta: float = 0.01, + dropout: float = 0.2, + cuda: bool = False, + ): + + if num_latent < 1: + raise ValueError(f"Minimum 1 latent unit. Input was {num_latent}.") + + if beta <= 0: + raise ValueError("Beta must be greater than zero.") + + if not (0 <= dropout < 1): + raise ValueError("Dropout must be between zero and one.") + + if continuous_shapes is None and categorical_shapes is None: + raise ValueError("Shapes of the input data must be provided.") + + self.input_size = 0 + if continuous_shapes is not None: + self.num_continuous = sum(continuous_shapes) + self.input_size += self.num_continuous + self.continuous_shapes = continuous_shapes + + if continuous_weights is not None: + self.continuous_weights = continuous_weights + if len(continuous_shapes) != len(continuous_weights): + raise ValueError( + "Number of continuous weights must be the same as" + " number of continuous datasets" + ) + else: + self.num_continuous = 0 + + if categorical_shapes is not None: + self.num_categorical = sum( + [int.__mul__(*shape) for shape in categorical_shapes] + ) + self.input_size += self.num_categorical + self.categorical_shapes = categorical_shapes + + if categorical_weights is not None: + self.categorical_weights = categorical_weights + if len(categorical_shapes) != len(categorical_weights): + raise ValueError( + "Number of categorical weights must be the same as" + " number of categorical datasets" + ) + else: + self.num_categorical = 0 + + super(VAE, self).__init__() + + # Initialize simple attributes + self.beta = beta + self.num_hidden = num_hidden + self.num_latent = num_latent + self.dropout = dropout + + self.device = torch.device("cuda" if cuda == True else "cpu") + + # Activation functions + self.relu = nn.LeakyReLU() + self.log_softmax = nn.LogSoftmax(dim=1) + self.dropoutlayer = nn.Dropout(p=self.dropout) + + # Initialize lists for holding hidden layers + self.encoderlayers = nn.ModuleList() + self.encodernorms = nn.ModuleList() + self.decoderlayers = nn.ModuleList() + self.decodernorms = nn.ModuleList() + + ### Layers + # Hidden layers + for nin, nout in zip([self.input_size] + self.num_hidden, self.num_hidden): + self.encoderlayers.append(nn.Linear(nin, nout)) + self.encodernorms.append(nn.BatchNorm1d(nout)) + + # Latent layers + self.mu = nn.Linear(self.num_hidden[-1], self.num_latent) # mu layer + self.var = nn.Linear(self.num_hidden[-1], self.num_latent) # logvariance layer + + # Decoding layers + for nin, nout in zip( + [self.num_latent] + self.num_hidden[::-1], self.num_hidden[::-1] + ): + self.decoderlayers.append(nn.Linear(nin, nout)) + self.decodernorms.append(nn.BatchNorm1d(nout)) + + # Reconstruction - output layers + self.out = nn.Linear(self.num_hidden[0], self.input_size) # to output + + def encode(self, x: torch.Tensor) -> tuple[torch.Tensor, torch.Tensor]: + """ + Encodes the data in the data loader and returns the encoded matrix. + + Args: + x: input data + + Returns: + A tuple containing: + mean latent vector + log-variance latent vector + """ + # Hidden layers + for encoderlayer, encodernorm in zip(self.encoderlayers, self.encodernorms): + x = encoderlayer(x) + x = self.relu(x) + x = self.dropoutlayer(x) + x = encodernorm(x) + + return self.mu(x), self.var(x) + + def reparameterize(self, mu: torch.Tensor, logvar: torch.Tensor) -> torch.Tensor: + """ + Performs reparametrization trick + + Args: + mu: mean latent vector + logvar: log-variance latent vector + + Returns: + sample from latent space distribution + """ + std = torch.exp(0.5 * logvar) + eps = torch.randn_like(std) + + return eps.mul(std).add_(mu) + + def decompose_categorical(self, reconstruction: torch.Tensor) -> list[torch.Tensor]: + """ + Returns list of final reconstructions (after applying + log-softmax to the outputs of decoder) of each categorical class + + Args: + reconstruction: results of final layer of decoder + + Returns: + final reconstructions of each categorical class + """ + cat_tmp = reconstruction.narrow(1, 0, self.num_categorical) + + # handle soft max for each categorical dataset + cat_out = [] + pos = 0 + for cat_shape in self.categorical_shapes: + cat_dataset = cat_tmp[:, pos : (cat_shape[0] * cat_shape[1] + pos)] + + cat_out_tmp = cat_dataset.view( + cat_dataset.shape[0], cat_shape[0], cat_shape[1] + ) + cat_out_tmp = cat_out_tmp.transpose(1, 2) + cat_out_tmp = self.log_softmax(cat_out_tmp) + + cat_out.append(cat_out_tmp) + pos += cat_shape[0] * cat_shape[1] + + return cat_out + + def decode( + self, x: torch.Tensor + ) -> tuple[Optional[list[torch.Tensor]], Optional[torch.Tensor]]: + """ + Decode to the input space from the latent space + + Args: + x: sample from latent space distribution + + Returns: + A tuple containing: + cat_out: + list of reconstructions of every categorical data class + con_out: + reconstruction of continuous data + """ + for decoderlayer, decodernorm in zip(self.decoderlayers, self.decodernorms): + x = decoderlayer(x) + x = self.relu(x) + x = self.dropoutlayer(x) + x = decodernorm(x) + + reconstruction = self.out(x) + + # Decompose reconstruction to categorical and continuous variables + # if both types are in the input + cat_out, con_out = None, None + if self.num_categorical > 0: + cat_out = self.decompose_categorical(reconstruction) + if self.num_continuous > 0: + con_out = reconstruction.narrow( + 1, self.num_categorical, self.num_continuous + ) + + return cat_out, con_out + + def forward( + self, tensor: torch.Tensor + ) -> tuple[list[torch.Tensor], torch.Tensor, torch.Tensor, torch.Tensor]: + """ + Forward propagate through the VAE network + + Args: + tensor (torch.Tensor): input data + + Returns: + (tuple): a tuple containing: + cat_out (list): list of reconstructions of every categorical + data class + con_out (torch.Tensor): reconstructions of continuous data + mu (torch.Tensor): mean latent vector + logvar (torch.Tensor): mean log-variance vector + """ + mu, logvar = self.encode(tensor) + z = self.reparameterize(mu, logvar) + cat_out, con_out = self.decode(z) + + return cat_out, con_out, mu, logvar + + def calculate_cat_error( + self, + cat_in: torch.Tensor, + cat_out: list[torch.Tensor], + ) -> torch.Tensor: + """ + Calculates errors (cross-entropy) for categorical data reconstructions + + Args: + cat_in: + input categorical data + cat_out: + list of reconstructions of every categorical data class + + Returns: + torch.Tensor: + Errors (cross-entropy) for categorical data reconstructions + """ + batch_size = cat_in.shape[0] + + # calcualte target values for all cat datasets + count = 0 + cat_errors = [] + pos = 0 + for cat_shape in self.categorical_shapes: + cat_dataset = cat_in[:, pos : (cat_shape[0] * cat_shape[1] + pos)] + + cat_dataset = cat_dataset.view(cat_in.shape[0], cat_shape[0], cat_shape[1]) + cat_target = cat_dataset + cat_target = cat_target.argmax(2) + cat_target[cat_dataset.sum(dim=2) == 0] = -1 + cat_target = cat_target.to(self.device) + + # Cross entropy loss for categroical + loss = nn.NLLLoss(reduction="sum", ignore_index=-1) + cat_errors.append( + loss(cat_out[count], cat_target) / (batch_size * cat_shape[0]) + ) + count += 1 + pos += cat_shape[0] * cat_shape[1] + + cat_errors = torch.stack(cat_errors) + return cat_errors + + def calculate_con_error( + self, con_in: torch.Tensor, con_out: torch.Tensor, loss: Callable[[torch.Tensor, torch.Tensor], torch.Tensor] + ) -> torch.Tensor: + """ + Calculates errors (MSE) for continuous data reconstructions + + Args: + con_in: input continuous data + con_out: reconstructions of continuous data + loss: loss function + + Returns: + MSE loss + """ + batch_size = con_in.shape[0] + total_shape = 0 + con_errors_list: list[torch.Tensor] = [] + for s in self.continuous_shapes: + c_in = con_in[:, total_shape : (s + total_shape - 1)] + c_re = con_out[:, total_shape : (s + total_shape - 1)] + error = loss(c_re, c_in) / batch_size + con_errors_list.append(error) + total_shape += s + + con_errors = torch.stack(con_errors_list) + con_errors = con_errors / torch.Tensor(self.continuous_shapes).to(self.device) + MSE = torch.sum( + con_errors * torch.Tensor(self.continuous_weights).to(self.device) + ) + return MSE + + # Reconstruction + KL divergence losses summed over all elements and batch + def loss_function( + self, + cat_in: torch.Tensor, + cat_out: list[torch.Tensor], + con_in: torch.Tensor, + con_out: torch.Tensor, + mu: torch.Tensor, + logvar: torch.Tensor, + kld_w: float, + ) -> tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: + """ + Calculates the loss for data reconstructions + + Args: + cat_in: input categorical data + cat_out: list of reconstructions of every categorical data class + con_in: input continuous data + con_out: reconstructions of continuous data + mu: mean latent vector + logvar: mean log-variance vector + kld_w: kld weight + + Returns: + (tuple): a tuple containing: + total loss on train set during the training of the epoch + BCE loss on train set during the training of the epoch + SSE loss on train set during the training of the epoch + KLD loss on train set during the training of the epoch + """ + + MSE = 0 + CE = 0 + # calculate loss for catecorical data if in the input + if cat_out is not None: + cat_errors = self.calculate_cat_error(cat_in, cat_out) + if self.categorical_weights is not None: + CE = torch.sum( + cat_errors * torch.Tensor(self.categorical_weights).to(self.device) + ) + else: + CE = torch.sum(cat_errors) / len(cat_errors) + + # calculate loss for continuous data if in the input + if con_out is not None: + batch_size = con_in.shape[0] + # Mean square error loss for continauous + loss = nn.MSELoss(reduction="sum") + # set missing data to 0 to remove any loss these would provide + con_out[con_in == 0] = 0 + + # include different weights for each omics dataset + if self.continuous_weights is not None: + MSE = self.calculate_con_error(con_in, con_out, loss) + else: + MSE = loss(con_out, con_in) / (batch_size * self.num_continuous) + + # see Appendix B from VAE paper: + # Kingma and Welling. Auto-Encoding Variational Bayes. ICLR, 2014 + # https://arxiv.org/abs/1312.6114 + # 0.5 * sum(1 + log(sigma^2) - mu^2 - sigma^2) + KLD = -0.5 * torch.sum(1 + logvar - mu.pow(2) - logvar.exp()) / (batch_size) + + KLD_weight = self.beta * kld_w + loss = CE + MSE + KLD * KLD_weight + + return loss, CE, MSE, KLD * KLD_weight + + def encoding( + self, + train_loader: DataLoader, + epoch: int, + lrate: float, + kld_w: float, + ) -> tuple[float, float, float, float]: + """ + One iteration of VAE + + Args: + train_loader: Dataloader with train dataset + epoch: the epoch + lrate: learning rate for the model + kld_w: float of KLD weight + + Returns: + (tuple): a tuple containing: + total loss on train set during the training of the epoch + BCE loss on train set during the training of the epoch + SSE loss on train set during the training of the epoch + KLD loss on train set during the training of the epoch + """ + self.train() + optimizer = optim.Adam(self.parameters(), lr=lrate) + + epoch_loss = 0 + epoch_kldloss = 0 + epoch_sseloss = 0 + epoch_bceloss = 0 + + for _, (cat, con) in enumerate(train_loader): + # Move input to GPU if requested + cat = cat.to(self.device) + con = con.to(self.device) + + if self.num_categorical > 0 and self.num_continuous > 0: + tensor = torch.cat((cat, con), 1) + elif self.num_categorical > 0: + tensor = cat + elif self.num_continuous > 0: + tensor = con + else: + assert False, "Must have at least 1 categorial or 1 continuous feature" + + optimizer.zero_grad() + + cat_out, con_out, mu, logvar = self(tensor) + + loss, bce, sse, kld = self.loss_function( + cat, cat_out, con, con_out, mu, logvar, kld_w + ) + loss.backward() + + epoch_loss += loss.data.item() + epoch_kldloss += kld.data.item() + + if self.num_continuous > 0: + epoch_sseloss += sse.data.item() + + if self.num_categorical > 0: + epoch_bceloss += bce.data.item() + + optimizer.step() + + logger.info( + "\tEpoch: {}\tLoss: {:.6f}\tCE: {:.7f}\tSSE: {:.6f}\t" + "KLD: {:.4f}\tBatchsize: {}".format( + epoch, + epoch_loss / len(train_loader), + epoch_bceloss / len(train_loader), + epoch_sseloss / len(train_loader), + epoch_kldloss / len(train_loader), + train_loader.batch_size, + ) + ) + return ( + epoch_loss / len(train_loader), + epoch_bceloss / len(train_loader), + epoch_sseloss / len(train_loader), + epoch_kldloss / len(train_loader), + ) + + def make_cat_recon_out(self, length: int) -> tuple[torch.Tensor, torch.Tensor, int]: + """ + Initiate empty tensors for categorical data + + Args: + length: number of samples + + Returns: + tuple: A tuple containing, in order, an empty tensor for input + categorical data (``cat_class``), an empty tensor for + reconstructed categorical data (``cat_recon``), and the number of + features of linearized one-hot categorical data + (``cat_total_shape``). + """ + cat_total_shape = 0 + for cat_shape in self.categorical_shapes: + cat_total_shape += cat_shape[0] + + cat_class = torch.empty((length, cat_total_shape)).int() + cat_recon = torch.empty((length, cat_total_shape)).int() + return cat_class, cat_recon, cat_total_shape + + def get_cat_recon( + self, batch: int, cat_total_shape: int, cat: torch.Tensor, cat_out: torch.Tensor + ) -> tuple[IntArray, IntArray]: + """ + Generates reconstruction data of categorical data class + + Args: + batch: number of samples in the batch + cat_total_shape: number of features of linearized one hot + categorical data + cat: input categorical data + cat_out: reconstructed categorical data + + Returns: + (tuple): a tuple containing: + cat_out_class: reconstructed categorical data + cat_target: input categorical data + """ + count = 0 + cat_out_class = torch.empty((batch, cat_total_shape)).int() + cat_target = torch.empty((batch, cat_total_shape)).int() + pos = 0 + shape_1 = 0 + for cat_shape in self.categorical_shapes: + # Get input categorical data + cat_in_tmp = cat[:, pos : (cat_shape[0] * cat_shape[1] + pos)] + cat_in_tmp = cat_in_tmp.view(cat.shape[0], cat_shape[0], cat_shape[1]) + + # Calculate target values for input + cat_target_tmp = cat_in_tmp + cat_target_tmp = torch.argmax(cat_target_tmp.detach(), dim=2) + cat_target_tmp[cat_in_tmp.sum(dim=2) == 0] = -1 + cat_target[ + :, shape_1 : (cat_shape[0] + shape_1) + ] = cat_target_tmp # .numpy() + + # Get reconstructed categorical data + cat_out_tmp = cat_out[count] + cat_out_tmp = cat_out_tmp.transpose(1, 2) + cat_out_class[:, shape_1 : (cat_shape[0] + shape_1)] = torch.argmax( + cat_out_tmp, dim=2 + ) # .numpy() + + # make counts for next dataset + pos += cat_shape[0] * cat_shape[1] + shape_1 += cat_shape[0] + count += 1 + + cat_target = cat_target.numpy() + cat_out_class = cat_out_class.numpy() + + return cat_out_class, cat_target + + def _validate_batch(self, batch: tuple[torch.Tensor, torch.Tensor]) -> torch.Tensor: + """ + Returns the batch of categorical and continuous data if they are not + None + + Args: + batch: batches of categorical and continuous data + + Returns: + a formed batch + """ + cat, con = batch + cat = cat.to(self.device) + con = con.to(self.device) + + if self.num_categorical == 0: + return con + elif self.num_continuous == 0: + return cat + return torch.cat((cat, con), dim=1) + + @torch.no_grad() + def project(self, dataloader: DataLoader) -> FloatArray: + """Generates an embedding of the data contained in the DataLoader. + + Args: + dataloader: A DataLoader with categorical or continuous data + + Returns: + FloatArray: Embedding + """ + self.eval() + embedding = [] + for batch in dataloader: + batch = self._validate_batch(batch) + *_, mu, _ = self(batch) + embedding.append(mu) + embedding = torch.cat(embedding, dim=0).cpu().numpy() + return embedding + + @torch.no_grad() + def reconstruct( + self, dataloader: DataLoader + ) -> tuple[list[FloatArray], FloatArray]: + """ + Generates a reconstruction of the data contained in the DataLoader. + + Args: + dataloader: A DataLoader with categorical or continuous data + + Returns: + A list of categorical reconstructions and the continuous + reconstruction + """ + self.eval() + cat_recons = [[] for _ in range(len(self.categorical_shapes))] + con_recons = [] + for batch in dataloader: + batch = self._validate_batch(batch) + cat_recon, con_recon, *_ = self(batch) + if cat_recon is not None: + for i, cat in enumerate(cat_recon): + cat_recons[i].append(torch.argmax(cat, dim=1)) + if con_recon is not None: + con_recons.append(con_recon) + if cat_recons: + cat_recons = [torch.cat(cats, dim=0).cpu().numpy() for cats in cat_recons] + if con_recons: + con_recons = torch.cat(con_recons, dim=0).cpu().numpy() + return cat_recons, con_recons + + @torch.no_grad() + def latent( + self, dataloader: DataLoader, kld_weight: float + ) -> tuple[FloatArray, FloatArray, IntArray, IntArray, FloatArray, float, float]: + """ + Iterate through validation or test dataset + + Args: + dataloader: Dataloader with test dataset + kld_weight: KLD weight + + Returns: + (tuple): a tuple containing: + latent: array of VAE latent space mean vectors values + latent_var: array of VAE latent space logvar vectors values + cat_recon: reconstructed categorical data + cat_class: input categorical data + con_recon: reconstructions of continuous data + test_loss: total loss on test set + test_likelihood: total likelihood on test set + """ + + self.eval() + test_loss = 0 + test_likelihood = 0 + + num_samples = dataloader.dataset.num_samples + + latent = torch.empty((num_samples, self.num_latent)) + latent_var = torch.empty((num_samples, self.num_latent)) + + # reconstructed output + if self.num_categorical > 0: + cat_class, cat_recon, cat_total_shape = self.make_cat_recon_out(num_samples) + else: + cat_class = None + cat_recon = None + + con_recon = ( + None + if self.num_continuous == 0 + else torch.empty((num_samples, self.num_continuous)) + ) + + row = 0 + for (cat, con) in dataloader: + cat = cat.to(self.device) + con = con.to(self.device) + + # get dataset + if self.num_categorical > 0 and self.num_continuous > 0: + tensor = torch.cat((cat, con), 1) + elif self.num_categorical > 0: + tensor = cat + elif self.num_continuous > 0: + tensor = con + else: + assert False, "Must have at least 1 categorial or 1 continuous feature" + + # Evaluate + cat_out, con_out, mu, logvar = self(tensor) + + mu = mu.to(self.device) + logvar = logvar.to(self.device) + batch = len(mu) + + loss, bce, sse, _ = self.loss_function( + cat, cat_out, con, con_out, mu, logvar, kld_weight + ) + test_likelihood += bce + sse + test_loss += loss.data.item() + + if self.num_categorical > 0: + cat_out_class, cat_target = self.get_cat_recon( + batch, cat_total_shape, cat, cat_out + ) + cat_recon[row : row + len(cat_out_class)] = torch.Tensor(cat_out_class) + cat_class[row : row + len(cat_target)] = torch.Tensor(cat_target) + + if self.num_continuous > 0: + con_recon[row : row + len(con_out)] = con_out + + latent_var[row : row + len(logvar)] = logvar + latent[row : row + len(mu)] = mu + row += len(mu) + + test_loss /= len(dataloader) + logger.info("====> Test set loss: {:.4f}".format(test_loss)) + + latent = latent.numpy() + latent_var = latent_var.numpy() + cat_recon = cat_recon.numpy() + cat_class = cat_class.numpy() + con_recon = con_recon.numpy() + + assert row == num_samples + return ( + latent, + latent_var, + cat_recon, + cat_class, + con_recon, + test_loss, + test_likelihood, + ) + + def __repr__(self) -> str: + return ( + f"VAE ({self.input_size} ⇄ {' ⇄ '.join(map(str, self.num_hidden))}" + f" ⇄ {self.num_latent})" + ) diff --git a/src/move/models/vae_t.py b/src/move/models/vae_t.py new file mode 100644 index 00000000..26126c04 --- /dev/null +++ b/src/move/models/vae_t.py @@ -0,0 +1,16 @@ +__all__ = ["VaeT"] + +from typing import Type + +from torch.distributions import Distribution, StudentT + +from move.models.vae_distribution import VaeDistribution + + +class VaeT(VaeDistribution): + """Variational autoencoder with a Student-t distribution on its decoder.""" + + @property + def decoder_distribution(self) -> Type[Distribution]: + """Distribution family used to model continuous reconstructions.""" + return StudentT diff --git a/src/move/tasks/__init__.py b/src/move/tasks/__init__.py index 324027c9..21e1b532 100644 --- a/src/move/tasks/__init__.py +++ b/src/move/tasks/__init__.py @@ -1,11 +1,14 @@ __all__ = [ - "analyze_latent", - "encode_data", - "identify_associations", - "tune_model", + "Associations", + "EncodeData", + "LatentSpaceAnalysis", + "TrainModel", + "TuneModel", + "TuneStability", ] -from move.tasks.analyze_latent import analyze_latent -from move.tasks.encode_data import encode_data -from move.tasks.identify_associations import identify_associations -from move.tasks.tune_model import tune_model +from move.tasks.associations import Associations +from move.tasks.encode_data import EncodeData +from move.tasks.latent_space_analysis import LatentSpaceAnalysis +from move.tasks.train_model import TrainModel +from move.tasks.tuning import TuneModel, TuneStability diff --git a/src/move/tasks/analyze_latent.py b/src/move/tasks/analyze_latent.py index 132a371a..1644b613 100644 --- a/src/move/tasks/analyze_latent.py +++ b/src/move/tasks/analyze_latent.py @@ -15,7 +15,8 @@ calculate_accuracy, calculate_cosine_similarity, ) -from move.conf.schema import AnalyzeLatentConfig, MOVEConfig +from move.conf.legacy import AnalyzeLatentConfig +from move.conf.schema import MOVEConfig from move.core.logging import get_logger from move.core.typing import FloatArray from move.data import io @@ -25,7 +26,7 @@ perturb_continuous_data, ) from move.data.preprocessing import one_hot_encode_single -from move.models.vae import VAE +from move.models.vae_legacy import VAE from move.training.training_loop import TrainingLoopOutput @@ -110,7 +111,7 @@ def analyze_latent(config: MOVEConfig) -> None: model_path = output_path / "model.pt" if model_path.exists(): logger.debug("Re-loading model") - model.load_state_dict(torch.load(model_path)) + model.load_state_dict(torch.load(model_path, weights_only=False)) model.to(device) else: logger.debug("Training model") @@ -220,7 +221,8 @@ def analyze_latent(config: MOVEConfig) -> None: scores.append(cosine_sim) logger.debug("Generating plot: reconstruction metrics") - fig = viz.plot_metrics_boxplot(scores, labels) + plot_scores = [each[~np.isnan(each)] for each in scores] # drop nan values for boxplot + fig = viz.plot_metrics_boxplot(plot_scores, labels) fig_path = str(output_path / "reconstruction_metrics.png") fig.savefig(fig_path, bbox_inches="tight") fig_df = pd.DataFrame(dict(zip(labels, scores)), index=df_index) diff --git a/src/move/tasks/associations.py b/src/move/tasks/associations.py new file mode 100644 index 00000000..ad71502e --- /dev/null +++ b/src/move/tasks/associations.py @@ -0,0 +1,233 @@ +__all__ = [] + +from pathlib import Path +from typing import TYPE_CHECKING, Any, Iterator + +import numpy as np +import pandas as pd +import torch + +import move.visualization as viz +from move.conf.tasks import PerturbationConfig +from move.core.typing import PathLike +from move.tasks.base import CsvWriterMixin +from move.tasks.move import MoveTask + +if TYPE_CHECKING: + from move.models.base import BaseVae + + +class Associations(CsvWriterMixin, MoveTask): + """Find associations by applying a perturbation to dataset and checking + which features significantly change after perturbation. + + 1. Train and refit # models (or reload them if already existing). + 2. Perturb a feature in the dataset. + 3. Obtain reconstructions before/after perturbation. + 4. Compute difference between reconstructions. + 5. Average difference over # re-fits + 6. Compute indicator variable as probability difference > 0. Significant + features are either: majorly lower than 0 or majorly greater than 0. + Thus, when ranking features by this probability those with 50% will + be considered not significant. + 7. Rank by indicator variable, and calculate FDR as cumulative + probability of being significant. + 8. Select as significant the features below a determined threshold. + + Args: + interim_data_path: + Directory where encoded data is stored + results_path: + Directory where results will be saved + discrete_dataset_names: + Names of discrete datasets + continuous_dataset_names: + Names of continuous datasets + batch_size: + Number of samples in one batch (used during training and testing) + model_config: + Config of the VAEexit + training_loop_config: + Config of the training loop + perturbation_config: + Config of the perturbation + num_refits: + Number of times to refit the model + sig_threshold: + Threshold used to determine whether an association is significant. + Significant associations are selected if their FDR is below this + threshold. Value should range between (0, 1) + write_only_sig: + Whether all or only significant hits are written in output file. + """ + + loop_filename: str = "loop.yaml" + model_filename_fmt: str = "model_{}.pt" + results_subdir: str = "associations" + results_filename: str = "associations.csv" + + def __init__( + self, + interim_data_path: PathLike, + results_path: PathLike, + perturbation_config: PerturbationConfig, + num_refits: int, + sig_threshold: float = 0.05, + write_only_sig: bool = True, + **kwargs, + ) -> None: + if not (0 < sig_threshold < 1.0): + raise ValueError("Significant threshold should be in range (0, 1)") + + super().__init__( + input_dir=interim_data_path, + output_dir=Path(results_path) / self.results_subdir, + **kwargs, + ) + self.perturbation_config = perturbation_config + self.num_refits = num_refits + self.sig_threshold = sig_threshold + self.write_only_sig = write_only_sig + # Indices of the models trained (and saved) during this run + self._trained_model_ids: set[int] = set() + + def get_trained_model(self, train_dataloader) -> Iterator["BaseVae"]: + """Yield a trained model. Model will be trained from scratch (overwriting + any saved model), or re-loaded if it was already trained during this run, + or if it was saved by a previous run and :attr:`reuse_models` is enabled.""" + from move.models.base import reload_vae + + for i in range(self.num_refits): + model_path = self.output_dir / self.model_filename_fmt.format(i) + can_reload = self.reuse_models or i in self._trained_model_ids + + if can_reload and model_path.exists(): + if i == 0: + self.logger.debug(f"Re-loading models") + model = reload_vae(model_path) + else: + if i == 0: + self.logger.debug(f"Training models from scratch") + model = self.init_model(train_dataloader) + training_loop = self.init_training_loop(False) # prevent write + training_loop.train(model, train_dataloader) + if i == 1: + training_loop.to_yaml(self.output_dir / self.loop_filename) + model.save(model_path) + self._trained_model_ids.add(i) + model.freeze() + yield model + + def run(self) -> Any: + """Train/refit models, apply the configured perturbation, and record + which target features are significantly associated with it.""" + colnames = ["perturbed_feature", "target_feature", "prob", "bayes_k"] + self.init_csv_writer( + self.output_dir / self.results_filename, + fieldnames=colnames, + extrasaction="ignore", + ) + + # Prep dataloaders + train_dataloader = self.make_dataloader() + test_dataloader = self.make_dataloader(split="test") + num_discrete_indices = [test_dataloader.dataset.num_discrete_features] + dataset = test_dataloader.dataset + + # Gather perturbations + perturbation_names: list[str] = [] + if self.perturbation_config.target_feature_name is None: + perturbation_names.extend( + dataset.feature_names_of(self.perturbation_config.target_dataset_name) + ) + else: + perturbation_names.append(self.perturbation_config.target_feature_name) + num_perturbations = len(perturbation_names) + + # Compute bayes factor per feature per perturbation + for i, perturbed_feature_name in enumerate(perturbation_names, 1): + mean_diff = None + for model in self.get_trained_model(train_dataloader): + # Perturb feature + dataset.perturb( + self.perturbation_config.target_dataset_name, + perturbed_feature_name, + self.perturbation_config.target_value, + self.perturbation_config.perturbation_type, + ) + + # Compute reconstruction differences (only continuous) + diff_list = [] + for orig_batch, pert_batch, pert_mask in test_dataloader: + _, orig_recon = model.reconstruct(orig_batch) + _, pert_recon = model.reconstruct(pert_batch) + _, orig_input = torch.tensor_split( + orig_batch, num_discrete_indices, dim=-1 + ) + diff = pert_recon - orig_recon + diff[orig_input == 0] = 0.0 # mark NaN as 0 + diff = diff[pert_mask, :] # ignore unperturbed features + diff_list.append(diff) + + dataset.remove_perturbation() + + # Concatenate and normalize reconstruction differences + cat_diff = torch.cat(diff_list) / self.num_refits + if mean_diff is None: + mean_diff = cat_diff + else: + mean_diff += cat_diff + + self.logger.info(f"Perturbing ({i}/{num_perturbations})") + assert mean_diff is not None + + prob = torch.sum(mean_diff > 1e-8, dim=0) / mean_diff.count_nonzero(dim=0) + bayes_k = torch.log(prob + 1e-8) - torch.log(1 - prob + 1e-8) + abs_prob = torch.special.expit(torch.abs(bayes_k)) + + self.write_cols( + { + "perturbed_feature": [perturbed_feature_name] + * dataset.num_continuous_features, + "target_feature": dataset.continuous_feature_names, + "prob": abs_prob.numpy(), + "bayes_k": bayes_k.numpy(), + } + ) + + self.logger.info("Complete! Writing out results") + self.close_csv_writer() + + # Sort results, compute FDR + assert self.csv_filepath is not None + + results = pd.read_csv(self.csv_filepath) + # `prob` is NaN for perturbation/feature pairs with no valid (non- + # missing) samples (e.g., 0/0 in the count_nonzero division above). + # Sort them last and compute FDR only over the valid rows, so a NaN + # does not propagate through the cumulative sum and corrupt every + # row that follows it. + results.sort_values( + "prob", ascending=False, inplace=True, ignore_index=True, na_position="last" + ) + valid = results["prob"].notna() + n_valid = int(valid.sum()) + if n_valid < len(results): + self.logger.debug( + f"Omitting {len(results) - n_valid}/{len(results)} " + "perturbation/feature pairs with no valid (non-missing) samples" + ) + results["fdr"] = np.nan + results.loc[valid, "fdr"] = np.cumsum( + 1 - results.loc[valid, "prob"] + ) / np.arange(1, n_valid + 1) + results["pred_significant"] = results["fdr"] < self.sig_threshold + + sig = results[results.pred_significant] + self.logger.info(f"Significant associations found: {len(sig)}") + + if self.write_only_sig: + results = sig + results.drop(columns=["pred_significant"], inplace=True) + + results.to_csv(self.csv_filepath, index=False) diff --git a/src/move/tasks/base.py b/src/move/tasks/base.py new file mode 100644 index 00000000..7910cc28 --- /dev/null +++ b/src/move/tasks/base.py @@ -0,0 +1,283 @@ +__all__ = ["Task", "ParentTask", "SubTask", "CsvWriterMixin"] + +import inspect +import logging +from abc import ABC, abstractmethod +from io import TextIOWrapper +from pathlib import Path +from typing import Any, Optional, Sequence, Type, TypeVar, Union, cast + +import hydra +from numpy.typing import NDArray +from omegaconf import DictConfig, OmegaConf + +from move.core.exceptions import FILE_EXISTS_WARNING, UnsetProperty +from move.core.logging import get_logger +from move.core.qualname import get_fully_qualname +from move.core.typing import LoggingLevel, PathLike +from move.data.writer import CsvWriter + + +class InputDirMixin: + """Mixin class for adding an input directory property to a class.""" + + @property + def input_dir(self) -> Path: + """Directory input files are read from. Setting this creates the + directory if it does not already exist.""" + if path := getattr(self, "_input_dir", None): + return path + raise UnsetProperty("Input directory") + + @input_dir.setter + def input_dir(self, pathlike: PathLike) -> None: + self._input_dir = Path(pathlike) + self._input_dir.mkdir(parents=True, exist_ok=True) + + +class OutputDirMixin: + """Mixin class for adding an output directory property to a class.""" + + @property + def output_dir(self) -> Path: + """Directory output files are saved to. Setting this creates the + directory if it does not already exist.""" + if path := getattr(self, "_output_dir", None): + return path + raise UnsetProperty("Output directory") + + @output_dir.setter + def output_dir(self, pathlike: PathLike) -> None: + self._output_dir = Path(pathlike) + self._output_dir.mkdir(parents=True, exist_ok=True) + + +class LoggerMixin: + """Mixin class for logging.""" + + @property + def logger(self) -> logging.Logger: + """Logger for this task. Sub-tasks (:class:`SubTaskMixin`) delegate to + their parent task's logger.""" + if issubclass(self.__class__, SubTaskMixin): + task = cast(SubTaskMixin, self).parent + if task: + return task.logger + raise UnsetProperty("Parent task") + if getattr(self, "_logger", None) is None: + self._logger = get_logger(self.__class__.__name__) + return self._logger + + def log(self, message: str, level: LoggingLevel = "INFO") -> None: + """Log a message. + + Args: + message: logged message + level: predefined logging level name or numeric value.""" + if isinstance(level, str): + level_num = logging.getLevelName(level) + if not isinstance(level_num, int): + raise ValueError(f"Unexpected logging level: {level}") + else: + level_num = level + self.logger.log(level_num, message) + + +T = TypeVar("T", bound="Task") + + +class Task(ABC, LoggerMixin): + """Base class for a task""" + + @abstractmethod + def run(self, *args, **kwargs) -> Any: + """Run the task. Must be implemented by subclasses.""" + raise NotImplementedError() + + @classmethod + def from_config(cls: Type[T], config: DictConfig) -> T: + """Instantiate a task from its config file.""" + if not hasattr(config, "task"): + raise UnsetProperty("Task configuration") + target_qualname = config.task._target_ + current_qualname = get_fully_qualname(cls) + if target_qualname == current_qualname: + return hydra.utils.instantiate(config.task, _recursive_=False) + raise ValueError( + f"Received config for `{target_qualname}`, but current class is `{current_qualname}`" + ) + + def to_yaml(self, filepath: PathLike) -> None: + """Save task config as YAML file.""" + signature = inspect.signature(self.__class__).parameters.keys() + config = OmegaConf.create({name: getattr(self, name) for name in signature}) + with open(filepath, "w") as file: + file.write(OmegaConf.to_yaml(config)) + + +class ParentTask(InputDirMixin, OutputDirMixin, Task): + """A simple task with an input and output directory. This task may have + children (sub-tasks). + + Args: + input_path: Path where input files are read from + output_path: Path where output files will be saved to + """ + + def __init__(self, input_dir: PathLike, output_dir: PathLike) -> None: + self.input_dir = input_dir + self.output_dir = output_dir + + +class OutputDir(ParentTask): + """Task used to set an output directory.""" + + def __init__(self, output_dir: PathLike) -> None: + super().__init__(Path.cwd(), output_dir) + + def run(self) -> None: + """Not implemented: this task only exists to expose an output + directory to its sub-tasks.""" + raise NotImplementedError() + + +class TestTask(Task): + """Task used for testing""" + + def run(self) -> Any: + """No-op, used as a stand-in task in tests.""" + pass + + +class SubTaskMixin(LoggerMixin): + """Mixin class to designate a task is child of another task.""" + + @property + def parent(self) -> Optional[ParentTask]: + """Parent task this sub-task belongs to, if any.""" + return getattr(self, "_parent", None) + + @parent.setter + def parent(self, task: ParentTask) -> None: + self._parent = task + + +class SubTask(SubTaskMixin, Task): + """Base class for sub-tasks.""" + + ... + + +CsvRow = dict[str, Any] + + +class CsvWriterMixin(LoggerMixin): + """Mixin class to designate a sub-task that has its own CSV writer.""" + + csv_filepath: Optional[Path] = None + buffer_size = 1000 + + @property + def can_write(self) -> bool: + """Whether a CSV writer and file are open and ready to write to.""" + return ( + getattr(self, "_csv_writer", None) is not None + and getattr(self, "_csv_file", None) is not None + and not self.csv_file.closed + ) + + @property + def csv_file(self) -> TextIOWrapper: + """Open file handle the CSV writer writes to.""" + return getattr(self, "_csv_file") + + @csv_file.setter + def csv_file(self, value: Optional[TextIOWrapper]) -> None: + self._csv_file = value + + @property + def csv_writer(self) -> CsvWriter: + """CSV writer used to write rows/columns to :attr:`csv_file`.""" + return getattr(self, "_csv_writer") + + @csv_writer.setter + def csv_writer(self, value: Optional[CsvWriter]) -> None: + self._csv_writer = value + + @property + def row_buffer(self) -> list[CsvRow]: + """Rows buffered in memory, flushed to disk once :attr:`buffer_size` + is reached (see :meth:`add_row_to_buffer`).""" + if getattr(self, "_buffer", None) is None: + self._buffer: list[CsvRow] = [] + return self._buffer + + @property + def output_dir(self) -> Path: + """Output directory, delegated to the parent task.""" + if self.parent is None: + raise UnsetProperty("Output directory") + return self.parent.output_dir + + @output_dir.setter + def output_dir(self, value: PathLike) -> None: + self.parent = OutputDir(value) + + def init_csv_writer(self, filepath: Path, mode: str = "w", **writer_kwargs) -> None: + """Initialize the CSV writer. + + Args: + filepath: Where to save the CSV file + mode: Whether to open the file in 'w' or 'a' mode + writer_args: Args passed to the CSV Writer object + """ + self.csv_filepath = filepath + exists = self.csv_filepath.exists() + if exists and mode == "w": # Warn about overwriting + self.log(FILE_EXISTS_WARNING.format(self.csv_filepath)) + self.csv_file = open(self.csv_filepath, mode, newline="") # type: ignore + self.csv_writer = CsvWriter(self.csv_file, **writer_kwargs) + # Do not write header if file exists and appending + if (not exists) or mode != "a": + self.csv_writer.writeheader() + + def write_cols(self, cols: dict[str, Union[Sequence[Any], NDArray]]) -> None: + """Directly write columns to CSV file. + + Args: + cols: Column name to values dictionary.""" + if self.can_write: + self.csv_writer.writecols(cols) + + def write_row(self, row: list[Any]) -> None: + """Directly write a row to CSV file.""" + if self.can_write: + self.csv_writer.writer.writerow(row) + + def add_row_to_buffer(self, csv_row: CsvRow) -> None: + """Add row to buffer and flush buffer if it has reached its limit. + + Args: + csv_row: Header names to values dictionary, representing a row + """ + if self.can_write: + self.row_buffer.append(csv_row) + # Flush + if len(self.row_buffer) >= self.buffer_size: + self.csv_writer.writerows(self.row_buffer) + self.row_buffer.clear() + + def close_csv_writer(self, clear: bool = False) -> None: + """Close file and flush buffer. + + Args: + clear: whether to nullify the writer and file object""" + if self.can_write: + if len(self.row_buffer) > 0: + self.csv_writer.writerows(self.row_buffer) + self.row_buffer.clear() + self.csv_file.close() + if clear: + self.csv_file = None + self.csv_filepath = None + self.csv_writer = None diff --git a/src/move/tasks/encode_data.py b/src/move/tasks/encode_data.py index 5092064a..98d6acce 100644 --- a/src/move/tasks/encode_data.py +++ b/src/move/tasks/encode_data.py @@ -1,50 +1,127 @@ -__all__ = ["encode_data"] - -from pathlib import Path +__all__ = ["EncodeData"] import numpy as np +import torch -from move.conf.schema import DataConfig -from move.core.logging import get_logger +from move.conf.tasks import InputConfig +from move.core.typing import PathLike from move.data import io, preprocessing +from move.data.splitting import split_samples +from move.tasks.base import ParentTask -def encode_data(config: DataConfig): - """Encodes categorical and continuous datasets specified in configuration. - Categorical data is one-hot encoded, whereas continuous data is z-score - normalized. +class EncodeData(ParentTask): + """Encode discrete and continuous datasets. By default, discrete data is + one-hot encoded, whereas continuous data is z-score normalized. Args: - config: data configuration + raw_data_path: + Directory where "raw data" is stored + interim_data_path: + Directory where pre-processed data will be saved + sample_names_filename: + Filename of file containing names given to each sample + discrete_inputs: + List of configs for each discrete dataset. Each config is a dict + containing keys 'name' and 'preprocessing' + continuous_inputs: + Same as `discrete_inputs`, but for continuous datasets + train_frac: + Fraction of samples corresponding to training set. + test_frac: + Fraction of samples corresponding to test set. + valid_frac: + Fraction of samples corresponding to validation set. """ - logger = get_logger(__name__) - logger.info("Beginning task: encode data") - - raw_data_path = Path(config.raw_data_path) - raw_data_path.mkdir(exist_ok=True) - interim_data_path = Path(config.interim_data_path) - interim_data_path.mkdir(exist_ok=True, parents=True) - - sample_names = io.read_names(raw_data_path / f"{config.sample_names}.txt") - - mappings = {} - for dataset_name in config.categorical_names: - logger.info(f"Encoding '{dataset_name}'") - filepath = raw_data_path / f"{dataset_name}.tsv" - names, values = io.read_tsv(filepath, sample_names) - values, mapping = preprocessing.one_hot_encode(values) - mappings[dataset_name] = mapping - io.dump_names(interim_data_path / f"{dataset_name}.txt", names) - np.save(interim_data_path / f"{dataset_name}.npy", values) - if mappings: - io.dump_mappings(interim_data_path / "mappings.json", mappings) - - for dataset_name in config.continuous_names: - logger.info(f"Encoding '{dataset_name}'") - filepath = raw_data_path / f"{dataset_name}.tsv" - names, values = io.read_tsv(filepath, sample_names) - values, mask_1d = preprocessing.scale(values) - names = names[mask_1d] - logger.debug(f"Columns with zero variance: {np.sum(~mask_1d)}") - io.dump_names(interim_data_path / f"{dataset_name}.txt", names) - np.save(interim_data_path / f"{dataset_name}.npy", values) + + indices_filename = "indices.pt" + sample_names: list[str] + train_indices: torch.Tensor + + def __init__( + self, + raw_data_path: PathLike, + interim_data_path: PathLike, + sample_names_filename: str, + discrete_inputs: list[InputConfig], + continuous_inputs: list[InputConfig], + train_frac: float = 0.9, + test_frac: float = 0.1, + valid_frac: float = 0.0, + ) -> None: + super().__init__(raw_data_path, interim_data_path) + self.sample_names_filepath = self.input_dir / f"{sample_names_filename}.txt" + self.discrete_inputs = discrete_inputs + self.continuous_inputs = continuous_inputs + self.split_fracs = (train_frac, test_frac, valid_frac) + + def encode_datasets( + self, + input_configs: list[InputConfig], + default_op_name: preprocessing.PreprocessingOpName, + ) -> None: + """Read CSV or TSV files containing datasets and run pre-processing operations. + + Args: + input_configs: + List of configs, each with a dataset file name and operation + name. Valid operation names are 'none', 'one_hot_encode', 'standardize', + 'log_and_standardize' + default_op_name: + Default operation if no operation in config + """ + for config in input_configs: + op_name: preprocessing.PreprocessingOpName = getattr( + config, "preprocessing", default_op_name + ) + action_name = "Reading" if op_name == "none" else "Encoding" + dataset_name = getattr(config, "name") + self.logger.info(f"{action_name} '{dataset_name}'") + dataset_path = self.input_dir / f"{dataset_name}.tsv" + if not dataset_path.exists(): + # Try to load CSV if TSV does not exist + dataset_path = self.input_dir / f"{dataset_name}.csv" + enc_data_path = self.output_dir / f"{dataset_name}.pt" + if enc_data_path.exists(): + self.logger.warning( + f"File '{enc_data_path.name}' already exists. It will be " + "overwritten." + ) + # Read and encode data + feature_names, values = io.read_tsv(dataset_path, self.sample_names) + mapping = None + if op_name == "log_and_standardize": + values = preprocessing.log_n_standardize(values, self.train_indices) + elif op_name == "standardize": + values = preprocessing.standardize(values, self.train_indices) + elif op_name == "one_hot_encode": + values, mapping = preprocessing.one_hot_encode(values) + else: + values = preprocessing.fill(values) + tensor = torch.from_numpy(values).float() + # Save data + data = { + "dataset_name": dataset_name, + "tensor": tensor, + "feature_names": feature_names.tolist(), + } + if mapping is not None: + data["mapping"] = mapping + torch.save(data, enc_data_path, pickle_protocol=4) + + def split_samples(self) -> None: + """Create indices to split data into training, test, and validation subsets.""" + indices = split_samples(len(self.sample_names), *self.split_fracs) + ind_dict = dict( + zip(("train_indices", "test_indices", "valid_indices"), indices) + ) + torch.save(ind_dict, self.output_dir / self.indices_filename, pickle_protocol=4) + self.train_indices = ind_dict["train_indices"] + + def run(self) -> None: + """Encode data.""" + self.logger.info("Beginning task: encode data") + self.sample_names = io.read_names(self.sample_names_filepath) + self.split_samples() + self.encode_datasets(self.discrete_inputs, "one_hot_encode") + self.encode_datasets(self.continuous_inputs, "standardize") diff --git a/src/move/tasks/identify_associations.py b/src/move/tasks/identify_associations.py index 2c26933c..6cc97fce 100644 --- a/src/move/tasks/identify_associations.py +++ b/src/move/tasks/identify_associations.py @@ -10,19 +10,19 @@ import torch from omegaconf import OmegaConf -from move.conf.schema import ( +from move.conf.legacy import ( IdentifyAssociationsBayesConfig, IdentifyAssociationsConfig, IdentifyAssociationsTTestConfig, - MOVEConfig, ) +from move.conf.schema import MOVEConfig from move.core.logging import get_logger from move.core.typing import FloatArray, IntArray from move.data import io from move.data.dataloaders import MOVEDataset, make_dataloader from move.data.perturbations import perturb_categorical_data from move.data.preprocessing import one_hot_encode_single -from move.models.vae import VAE +from move.models.vae_legacy import VAE TaskType = Literal["bayes", "ttest"] @@ -143,7 +143,7 @@ def _bayes_approach( model_path = models_path / f"model_{task_config.model.num_latent}_{j}.pt" if model_path.exists(): logger.debug(f"Re-loading refit {j + 1}/{task_config.num_refits}") - model.load_state_dict(torch.load(model_path)) + model.load_state_dict(torch.load(model_path, weights_only=False)) model.to(device) else: logger.debug(f"Training refit {j + 1}/{task_config.num_refits}") @@ -210,7 +210,6 @@ def _ttest_approach( for k, num_latent in enumerate(task_config.num_latent): for j in range(task_config.num_refits): - # Initialize model model: VAE = hydra.utils.instantiate( task_config.model, @@ -225,7 +224,7 @@ def _ttest_approach( model_path = models_path / f"model_{num_latent}_{j}.pt" if model_path.exists(): logger.debug(f"Re-loading refit {j + 1}/{task_config.num_refits}") - model.load_state_dict(torch.load(model_path)) + model.load_state_dict(torch.load(model_path, weights_only=False)) model.to(device) else: logger.debug(f"Training refit {j + 1}/{task_config.num_refits}") @@ -303,10 +302,8 @@ def _ttest_approach( b_df = pd.DataFrame(dict(feature_b_name=con_names)) b_df.index.name = "feature_b_id" b_df.reset_index(inplace=True) - results = ( - results - .merge(a_df, on="feature_a_id", how="left") - .merge(b_df, on="feature_b_id", how="left") + results = results.merge(a_df, on="feature_a_id", how="left").merge( + b_df, on="feature_b_id", how="left" ) results["feature_b_dataset"] = pd.cut( cast(IntArray, results["feature_b_id"].values), diff --git a/src/move/tasks/latent_space_analysis.py b/src/move/tasks/latent_space_analysis.py new file mode 100644 index 00000000..6a1d1a27 --- /dev/null +++ b/src/move/tasks/latent_space_analysis.py @@ -0,0 +1,261 @@ +__all__ = [] + +from pathlib import Path +from typing import TYPE_CHECKING, Any, Optional + +import hydra +import numpy as np +import pandas as pd +import torch +from numpy.typing import NDArray +from sklearn.base import TransformerMixin + +import move.visualization as viz +from move.analysis.feature_importance import FeatureImportance +from move.analysis.metrics import ComputeAccuracyMetrics +from move.conf.tasks import ReducerConfig +from move.core.exceptions import FILE_EXISTS_WARNING, UnsetProperty +from move.core.typing import PathLike +from move.data.io import sanitize_filename +from move.tasks.base import CsvWriterMixin, SubTask +from move.tasks.move import MoveTask + +if TYPE_CHECKING: + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae + + +class LatentSpaceAnalysis(MoveTask): + """Analyze latent space. + + 1. Train a model (or reload it if it already exists). + 2. Obtain latent representation of input data. + 3. If set, reduce latent representation to 2 dimensions (e.g. using t-SNE or PCA). + 4. If set, compute how accurately each dataset can be reconstructed. + 5. If set, compute the feature importance in the latent space. + + Args: + interim_data_path: + Directory where encoded data is stored + results_path: + Directory where results will be saved + discrete_dataset_names: + Names of discrete datasets + continuous_dataset_names: + Names of continuous datasets + batch_size: + Number of samples in one batch (used during training and testing) + model_config: + Config of the VAE + training_loop_config: + Config of the training loop + compute_accuracy_metrics: + Whether accuracy metrics for each dataset will be computed. + compute_feature_importance: + Whether feature importance for each feature in the latent space will + be computed. May take a while depending on number of features. + reducer_config: + Config of the reducer used to further reduce the dimensions of the + latent space to two dimensions. Expected to behave like a + transformer from scikit-learn. + features_to_plot: + List of feature names to generate color-coded latent space plots. + If not given, no latent space will be generated, but a CSV file + containing all latent representations will still be created. + """ + + loop_filename: str = "loop.yaml" + model_filename: str = "model.pt" + results_subdir: str = "latent_space" + + def __init__( + self, + interim_data_path: PathLike, + results_path: PathLike, + compute_accuracy_metrics: bool, + compute_feature_importance: bool, + reducer_config: Optional[ReducerConfig] = None, + features_to_plot: Optional[list[str]] = None, + **kwargs, + ) -> None: + super().__init__( + input_dir=interim_data_path, + output_dir=Path(results_path) / self.results_subdir, + **kwargs, + ) + self.reducer_config = reducer_config + self.features_to_plot = features_to_plot + self.compute_accuracy_metrics = compute_accuracy_metrics + self.compute_feature_importance = compute_feature_importance + + def run(self) -> Any: + """Train (or reload) a model, project the data into its latent space, + and run the configured analyses (dimensionality reduction, accuracy + metrics, feature importance).""" + from move.models.base import reload_vae + + model_path = self.output_dir / self.model_filename + + if self.reuse_models and model_path.exists(): + self.logger.warning( + f"A model file was found: '{model_path}' and will be reloaded. " + "Set `reuse_models` to false if you wish to train a new model." + ) + self.logger.debug("Re-loading model") + model = reload_vae(model_path) + else: + if model_path.exists(): + self.logger.warning(FILE_EXISTS_WARNING.format(model_path)) + self.logger.debug("Training a new model") + train_dataloader = self.make_dataloader() + model = self.init_model(train_dataloader) + training_loop = self.init_training_loop() + training_loop.train(model, train_dataloader) + training_loop.plot() + training_loop.to_yaml(self.output_dir / self.loop_filename) + model.save(model_path) + + model.eval() + + all_dataloader = self.make_dataloader(shuffle=False, drop_last=False) + test_dataloader = self.make_dataloader(split="test") + + project_subtask = Project(model, all_dataloader, self.reducer_config) + project_subtask.parent = self + project_subtask.run() + if self.features_to_plot: + project_subtask.plot(self.features_to_plot) + + if self.compute_accuracy_metrics: + metrics_subtask = ComputeAccuracyMetrics(self, model, test_dataloader) + metrics_subtask.run() + metrics_subtask.plot() + + if self.compute_feature_importance: + fi_subtask = FeatureImportance(self, model, all_dataloader) + fi_subtask.run() + fi_subtask.plot() + + +class Project(CsvWriterMixin, SubTask): + """Use a variational autoencoder to compress input data from a dataloader + into a latent space. Additionally, use a reducer to further compress the + latent space into an even lower-dimensional space that can be easily + visualized (e.g., in 2D or 3D). + + Args: + model: Variational autoencoder model + dataloader: Data loader + reducer_config: Config of the reducer used to further compress the + latent space (e.g., t-SNE or PCA), or None to skip this step + output_dir: Where to save results; taken from the parent task if unset + """ + + filename: str = "latent_space.csv" + plot_filename_fmt: str = "latent_space_{}.png" + reducer: Optional[TransformerMixin] + + def __init__( + self, + model: "BaseVae", + dataloader: "MoveDataLoader", + reducer_config: Optional[ReducerConfig], + output_dir: Optional[PathLike] = None, + ): + self.model = model + self.dataloader = dataloader + if reducer_config is None: + self.reducer = None + else: + self.reducer = hydra.utils.instantiate(reducer_config) + if output_dir is not None: + self.output_dir = output_dir + + @property + def num_features(self) -> int: + """Number of dimensions in the (unreduced) latent space.""" + return self.model.num_latent + + @property + def num_reduced_features(self) -> int: + """Number of dimensions in the reduced latent space, or 0 if no + reducer is configured.""" + if self.reducer is None: + return 0 + return getattr(self.reducer, "n_components") + + def plot(self, feature_names: list[str]) -> None: + """Generate a 2D latent space plot color-coded by each given feature. + + Args: + feature_names: Names of features to color-code the plots by + """ + # NOTE: assumes 2D + if self.csv_filepath is None: + raise ValueError("No CSV data found") + data = pd.read_csv(self.csv_filepath) + latent_space = np.take(data.values, (0, 1), axis=1) + for name in feature_names: + try: + dataset = self.dataloader.dataset.find(name) + except KeyError as e: + self.log(str(e), "WARNING") + continue + # Obtain target values for color coding + target_values = dataset.select(name).numpy() + if dataset.data_type == "discrete": + # Convert one-hot encoded values to category codes + is_nan = target_values.sum(axis=1) == 0 + target_values = np.argmax(target_values, axis=1) + code2cat_map = { + str(code): category for category, code in dataset.mapping.items() + } + fig = viz.plot_latent_space_with_cat( + latent_space, name, target_values, code2cat_map, is_nan + ) + else: + # for plotting continuous features, we will treat 0 as NaN (i.e. missing value) + is_nan = target_values == 0 + fig = viz.plot_latent_space_with_con( + latent_space, name, target_values, is_nan + ) + fig_filename = sanitize_filename(self.plot_filename_fmt.format(name)) + fig_path = str(self.output_dir / fig_filename) + fig.savefig(fig_path, bbox_inches="tight") + viz.show_figure(fig) # showing figures in notebook + + @torch.no_grad() + def run(self) -> None: + """Project the dataloader's data into the model's latent space + (optionally reducing it further) and write the result to a CSV + file.""" + if self.parent is None: + raise UnsetProperty("Output directory") + + colnames = [f"reduced_dim{i}" for i in range(self.num_reduced_features)] + colnames.extend([f"dim{i}" for i in range(self.num_features)]) + + csv_filepath = self.parent.output_dir / self.filename + self.init_csv_writer(csv_filepath, fieldnames=colnames, extrasaction="ignore") + + self.log("Compressing input data") + + if self.dataloader.dataset.perturbation is not None: + self.log("Dataset's perturbation will be removed", "WARNING") + self.dataloader.dataset.remove_perturbation() + + tensors = [] + for (batch,) in self.dataloader: + tensors.append(self.model.project(batch)) + + latent_space: NDArray = torch.cat(tensors, dim=0).numpy() + if self.reducer is None: + array = latent_space + else: + self.log("Reducing data to two dimensions") + reduced_latent_space = self.reducer.fit_transform(latent_space) + array = np.hstack((reduced_latent_space, latent_space)) + + self.write_cols({colname: array[:, i] for i, colname in enumerate(colnames)}) + + self.close_csv_writer() diff --git a/src/move/tasks/move.py b/src/move/tasks/move.py new file mode 100644 index 00000000..4c4eddc0 --- /dev/null +++ b/src/move/tasks/move.py @@ -0,0 +1,109 @@ +__all__ = ["MoveTask"] + +from typing import TYPE_CHECKING, Optional + +import hydra +from torch import nn + +from move.core.exceptions import UnsetProperty +from move.core.typing import Split +from move.tasks.base import ParentTask + +if TYPE_CHECKING: + from move.conf.models import ModelConfig + from move.conf.training import TrainingLoopConfig + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae + from move.training.loop import TrainingLoop + + +class MoveTask(ParentTask): + """A task that can initialize a MOVE model, dataloader, and training loop. + + Args: + discrete_dataset_names: Names of discrete datasets + continuous_dataset_names: Names of continuous datasets + batch_size: Batch size used by the dataloader + model_config: Configuration of the VAE model to instantiate + training_loop_config: Configuration of the training loop to instantiate + reuse_models: Whether to reload models saved by a previous run instead + of training (and overwriting) them. Only enable this if the encoded + data (including its train/test split) and the model settings have not + changed since the models were saved. + **kwargs: Passed to :class:`~move.tasks.base.ParentTask` + (``input_dir``, ``output_dir``) + """ + + def __init__( + self, + discrete_dataset_names: list[str], + continuous_dataset_names: list[str], + batch_size: int, + model_config: Optional["ModelConfig"], + training_loop_config: Optional["TrainingLoopConfig"], + reuse_models: bool = False, + **kwargs, + ) -> None: + super().__init__(**kwargs) + self.discrete_dataset_names = discrete_dataset_names + self.continuous_dataset_names = continuous_dataset_names + self.model_config = model_config + self.batch_size = batch_size + self.training_loop_config = training_loop_config + self.reuse_models = reuse_models + + def make_dataloader( + self, split: Split = "all", **dataloader_kwargs + ) -> "MoveDataLoader": + """Make a MOVE dataloader. For the training split, data will be shuffled + and the last batch will be dropped.""" + from move.conf.training import DataLoaderConfig + from move.data.dataset import MoveDataset + + dataset = MoveDataset.load( + self.input_dir, + self.discrete_dataset_names, + self.continuous_dataset_names, + split, + ) + + is_training = not (split == "test" or split == "valid") + if "shuffle" not in dataloader_kwargs: + dataloader_kwargs["shuffle"] = is_training + + if "drop_last" not in dataloader_kwargs: + dataloader_kwargs["drop_last"] = is_training + + dataloader_kwargs["batch_size"] = self.batch_size + config = DataLoaderConfig(**dataloader_kwargs) + return hydra.utils.instantiate(config, dataset=dataset) + + def init_model(self, dataloader: "MoveDataLoader") -> "BaseVae": + """Initialize a MOVE model.""" + if self.model_config is None: + raise UnsetProperty("Model config") + return hydra.utils.instantiate( + self.model_config, + discrete_shapes=dataloader.dataset.discrete_shapes, + continuous_shapes=dataloader.dataset.continuous_shapes, + ) + + def init_training_loop(self, set_parent: bool = True) -> "TrainingLoop": + """Initialize a training loop. + + Args: + set_parent: + Whether the training task is linked to a parent task. If + orphaned, this task cannot use the logger to track its progress. + """ + if self.training_loop_config is None: + raise UnsetProperty("Training loop config") + training_loop: "TrainingLoop" = hydra.utils.instantiate( + self.training_loop_config, _recursive_=False + ) + if set_parent: + training_loop.parent = self + else: + # if orphan, cannot use logger + training_loop.prog_every_n_epoch = None + return training_loop diff --git a/src/move/tasks/train_model.py b/src/move/tasks/train_model.py new file mode 100644 index 00000000..1bdc26ac --- /dev/null +++ b/src/move/tasks/train_model.py @@ -0,0 +1,97 @@ +__all__ = ["TrainModel"] + +from pathlib import Path +from typing import TYPE_CHECKING, Any, Union + +import hydra + +from move.core.exceptions import FILE_EXISTS_WARNING +from move.core.typing import PathLike +from move.tasks.base import ParentTask + +if TYPE_CHECKING: + from move.conf.models import ModelConfig + from move.conf.training import TrainingLoopConfig + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae + from move.training.loop import TrainingLoop + + +class TrainModel(ParentTask): + """Train a single model. + + Args: + interim_data_path: Directory where encoded data is stored + results_path: Directory where results will be saved + discrete_dataset_names: Names of discrete datasets + continuous_dataset_names: Names of continuous datasets + batch_size: Number of samples in one batch + model_config: Config of the VAE + training_loop_config: Config of the training loop + """ + + model_filename: str = "model.pt" + loop_filename: str = "loop.yaml" + results_subdir: str = "train_model" + + def __init__( + self, + interim_data_path: PathLike, + results_path: PathLike, + discrete_dataset_names: list[str], + continuous_dataset_names: list[str], + batch_size: int, + model_config: Union["ModelConfig", dict[str, Any]], + training_loop_config: Union["TrainingLoopConfig", dict[str, Any]], + ) -> None: + super().__init__( + input_dir=interim_data_path, + output_dir=Path(results_path) / self.results_subdir, + ) + self.discrete_dataset_names = discrete_dataset_names + self.continuous_dataset_names = continuous_dataset_names + self.batch_size = batch_size + self.training_loop_config = training_loop_config + self.model_config = model_config + + def make_dataloader(self, **kwargs) -> "MoveDataLoader": + """Build a dataloader over the encoded data in :attr:`input_dir`. + + Args: + **kwargs: Passed to :class:`~move.data.dataloader.MoveDataLoader` + """ + from move.data.dataloader import MoveDataLoader + from move.data.dataset import MoveDataset + + dataset = MoveDataset.load( + self.input_dir, self.discrete_dataset_names, self.continuous_dataset_names + ) + return MoveDataLoader(dataset, **kwargs) + + def run(self) -> None: + """Train the configured model on the encoded data and save the model, + its training loop config, and loss plot to :attr:`output_dir`.""" + model_path = self.output_dir / self.model_filename + if model_path.exists(): + self.logger.warning(FILE_EXISTS_WARNING.format(model_path)) + # Init data/model + dataloader = self.make_dataloader( + batch_size=self.batch_size, shuffle=True, drop_last=True + ) + model: "BaseVae" = hydra.utils.instantiate( + self.model_config, + discrete_shapes=dataloader.dataset.discrete_shapes, + continuous_shapes=dataloader.dataset.continuous_shapes, + ) + self.logger.info("Training model") + # Train + training_loop: "TrainingLoop" = hydra.utils.instantiate( + self.training_loop_config, _recursive_=False + ) + training_loop.parent = self + training_loop.run(model, dataloader) + training_loop.plot() + self.logger.info("Training complete!") + # Save model/config + training_loop.to_yaml(self.output_dir / self.loop_filename) + model.save(model_path) diff --git a/src/move/tasks/tune_model.py b/src/move/tasks/tune_model.py index 0e5d417c..a43d67d4 100644 --- a/src/move/tasks/tune_model.py +++ b/src/move/tasks/tune_model.py @@ -19,17 +19,17 @@ calculate_accuracy, calculate_cosine_similarity, ) -from move.conf.schema import ( - MOVEConfig, +from move.conf.legacy import ( TuneModelConfig, TuneModelReconstructionConfig, TuneModelStabilityConfig, ) +from move.conf.schema import MOVEConfig from move.core.logging import get_logger from move.core.typing import BoolArray, FloatArray from move.data import io from move.data.dataloaders import MOVEDataset, make_dataloader, split_samples -from move.models.vae import VAE +from move.models.vae_legacy import VAE TaskType = Literal["reconstruction", "stability"] @@ -47,7 +47,8 @@ def _get_task_type( def _get_record(values: ArrayLike, **kwargs) -> dict[str, Any]: record = kwargs - bxp_stats, *_ = boxplot_stats(values) + values = np.asarray(values) + bxp_stats, *_ = boxplot_stats(values[~np.isnan(values)]) # drop nan values for boxplot stats bxp_stats.pop("fliers") record.update(bxp_stats) return record @@ -208,7 +209,9 @@ def _tune_reconstruction( batch_size=task_config.batch_size, ) cat_recons, con_recons = model.reconstruct(dataloader) - con_recons = np.split(con_recons, np.cumsum(model.continuous_shapes[:-1]), axis=1) + con_recons = np.split( + con_recons, np.cumsum(model.continuous_shapes[:-1]), axis=1 + ) for cat, cat_recon, dataset_name in zip( cat_list, cat_recons, config.data.categorical_names ): diff --git a/src/move/tasks/tuning.py b/src/move/tasks/tuning.py new file mode 100644 index 00000000..34d3e7b5 --- /dev/null +++ b/src/move/tasks/tuning.py @@ -0,0 +1,329 @@ +__all__ = ["TuneModel", "TuneStability"] + +from collections import defaultdict +from pathlib import Path +from typing import TYPE_CHECKING, Any, Literal, cast + +import numpy as np +import torch +from hydra.core.hydra_config import HydraConfig +from hydra.types import RunMode +from matplotlib.cbook import boxplot_stats +from sklearn.metrics.pairwise import cosine_similarity + +from move.analysis.metrics import ( + calculate_accuracy, + calculate_cosine_similarity, +) +from move.core.exceptions import FILE_EXISTS_WARNING +from move.core.typing import FloatArray, PathLike +from move.tasks.base import CsvWriterMixin +from move.tasks.move import MoveTask + +if TYPE_CHECKING: + from move.data.dataloader import MoveDataLoader + from move.models.base import BaseVae + +TaskType = Literal["reconstruction", "stability"] + +BOXPLOT_STATS = ["mean", "med", "q1", "q3", "iqr", "cilo", "cihi", "whislo", "whishi"] + + +class TuneModel(CsvWriterMixin, MoveTask): + """Run a model with a set of hyperparameters and report metrics, such as, + reconstruction accuracy, loss, or stability. + + Args: + interim_data_path: + Directory where encoded data is stored + results_path: + Directory where results will be saved + discrete_dataset_names: + Names of discrete datasets + continuous_dataset_names: + Names of continuous datasets + batch_size: + Number of samples in one batch (used during training and testing) + model_config: + Config of the VAE + training_loop_config: + Config of the training loop + """ + + loss_filename: str = "loss.csv" + metrics_filename: str = "metrics.csv" + model_filename_fmt: str = "model_{}.pt" + results_subdir: str = "tuning" + + def __init__( + self, + interim_data_path: PathLike, + results_path: PathLike, + **kwargs, + ) -> None: + # Check that Hydra is being used (e.g., not called from a script/notebook) + try: + hydra_config = HydraConfig.get() + except ValueError: + raise ValueError("Use the command line to run this task.") + + if hydra_config.mode != RunMode.MULTIRUN: + raise ValueError("This task must run in multirun mode.") + + super().__init__( + input_dir=interim_data_path, + output_dir=Path(results_path) / self.results_subdir, + **kwargs, + ) + + # Delete sweep run config + sweep_config_path = Path(hydra_config.sweep.dir).joinpath("multirun.yaml") + if sweep_config_path.exists(): + sweep_config_path.unlink() + + kv_sep = hydra_config.job.config.override_dirname.kv_sep + item_sep = hydra_config.job.config.override_dirname.item_sep + + self.job_num = hydra_config.job.num + 1 + self.job_name = hydra_config.job.override_dirname + self.override_dict: dict[str, str] = {} + for item in hydra_config.job.override_dirname.split(item_sep): + key, value = item.split(kv_sep) + self.override_dict[key] = value + + def record_metrics( + self, model: "BaseVae", dataloader_dict: dict[str, "MoveDataLoader"] + ): + """Record accuracy or cosine similarity metric for each dataloader. + + Args: + model: VAE model + dataloader_dict: Dict of dataloaders corresponding to different data subsets + """ + + colnames = [ + "job_num", + *self.override_dict.keys(), + "metric", + "dataset_name", + "split", + ] + colnames.extend(BOXPLOT_STATS) + + self.init_csv_writer( + self.output_dir / self.metrics_filename, + mode="a", + fieldnames=colnames, + extrasaction="ignore", + ) + + for split, dataloader in dataloader_dict.items(): + datasets = dataloader.datasets + scores_per_dataset: dict[str, list[FloatArray]] = defaultdict(list) + + for (batch,) in dataloader: + batch_disc, batch_cont = model.split_input(batch) + recon = model.reconstruct(batch, as_one=True) + recon_disc, recon_cont = model.split_input(recon) + + for i, dataset in enumerate(datasets[: len(batch_disc)]): + target = batch_disc[i].numpy() + preds = torch.argmax( + (torch.log_softmax(recon_disc[i], dim=-1)), dim=-1 + ).numpy() + scores = calculate_accuracy(target, preds) + scores_per_dataset[dataset.name].append(scores) + + for i, dataset in enumerate(datasets[len(batch_disc) :]): + target = batch_cont[i].numpy() + preds = recon_cont[i].numpy() + scores = calculate_cosine_similarity(target, preds) + scores_per_dataset[dataset.name].append(scores) + + for dataset in datasets: + metric = ( + "accuracy" + if dataset.data_type == "discrete" + else "cosine_similarity" + ) + csv_row: dict[str, Any] = dict( + job_num=self.job_num, + **self.override_dict, + metric=metric, + dataset_name=dataset.name, + split=split, + ) + scores = np.concatenate(scores_per_dataset[dataset.name], axis=0) + scores = scores[~np.isnan(scores)] # drop samples with all-NaN input + bxp_stas, *_ = boxplot_stats(scores) + bxp_stas.pop("fliers") + csv_row.update(bxp_stas) + + self.add_row_to_buffer(csv_row) + + # Append to file + self.close_csv_writer(True) + + def record_loss(self, model: "BaseVae", dataloader: "MoveDataLoader"): + """Record final loss in a CSV row.""" + from move.models.base import LossDict + + colnames = ["job_num", *self.override_dict.keys()] + colnames.extend(LossDict.__annotations__.keys()) + + self.init_csv_writer( + self.output_dir / self.loss_filename, + mode="a", + fieldnames=colnames, + extrasaction="ignore", + ) + + loss_epoch = None + + for (batch,) in dataloader: + loss_batch = model.compute_loss(batch, 1.0) + if loss_epoch is None: + loss_epoch = loss_batch + else: + for key in loss_batch.keys(): + loss_epoch[key] += loss_batch[key] + + csv_row: dict[str, Any] = dict(job_num=self.job_num, **self.override_dict) + + assert loss_epoch is not None + for key, value in loss_epoch.items(): + if isinstance(value, torch.Tensor): + csv_row[key] = value.item() / len(dataloader) + else: + csv_row[key] = cast(float, value) / len(dataloader) + + # Append to file + self.add_row_to_buffer(csv_row) + self.close_csv_writer(True) + + def run(self): + """Train (or reload) a model for the current Hydra multirun job, then + record its loss and reconstruction metrics.""" + from move.models.base import reload_vae + + model_path = self.output_dir / self.model_filename_fmt.format(self.job_num) + loss_filepath = self.output_dir / self.loss_filename + metrics_filepath = self.output_dir / self.metrics_filename + + for filepath in (loss_filepath, metrics_filepath): + if filepath.exists() and self.job_num == 1: + filepath.unlink() + self.logger.warning(FILE_EXISTS_WARNING.format(filepath)) + + dataloaders = { + "train": self.make_dataloader("train"), + "test": self.make_dataloader("test"), + } + + if self.reuse_models and model_path.exists(): + self.logger.warning( + f"A model file was found: '{model_path}' and will be reloaded. " + "Set `task.reuse_models=false` if you wish to train a new model." + ) + self.logger.debug(f"Re-loading model {self.job_num}") + model = reload_vae(model_path) + else: + self.logger.debug(f"Training a new model {self.job_num}") + model = self.init_model(dataloaders["train"]) + training_loop = self.init_training_loop(False) + training_loop.train(model, dataloaders["train"]) + model.save(model_path) + + model.freeze() + + self.record_loss(model, dataloaders["test"]) + self.record_metrics(model, dataloaders) + + +class TuneStability(TuneModel): + """Train a number of models and compute the stability of their latent space. + + Args: + num_refits: Number of models to train + """ + + stabilility_filename: str = "stability.csv" + + def __init__(self, num_refits: int, **kwargs) -> None: + super().__init__(**kwargs) + self.num_refits = num_refits + self.baseline_cosine_sim = None + + def calculate_stability(self, latent_repr: FloatArray) -> float: + """Compute stability (mean difference between the cosine similarities of two + latent representations). + + Args: + latent_repr: Latent representation""" + + if self.baseline_cosine_sim is None: + raise ValueError("Cannot calculate stability without a baseline.") + cosine_sim = cosine_similarity(latent_repr) + abs_diff = np.absolute(cosine_sim - self.baseline_cosine_sim) + # Remove diagonal (cosine similarity with itself) + diff = abs_diff[~np.eye(abs_diff.shape[0], dtype=bool)].reshape( + abs_diff.shape[0], -1 + ) + return np.mean(diff).item() + + def run(self) -> None: + """Train :attr:`num_refits` models and record the stability of their + latent spaces relative to a baseline (the first model trained).""" + results_filepath = self.output_dir / self.stabilility_filename + + if results_filepath.exists() and self.job_num == 1: + results_filepath.unlink() + self.logger.warning(FILE_EXISTS_WARNING.format(results_filepath)) + + train_dataloader = self.make_dataloader("train") + test_dataloader = self.make_dataloader("test") + + stabs: list[float] = [] + + for i in range(self.num_refits): + self.logger.debug(f"Refit: {i+1}/{self.num_refits}") + model = self.init_model(train_dataloader) + training_loop = self.init_training_loop(False) + training_loop.train(model, train_dataloader) + model.freeze() + + # Create latent representation for all samples + latent_reprs = [] + for (batch,) in test_dataloader: + latent_reprs.append(model.project(batch)) + latent_repr = torch.concat(latent_reprs).numpy() + + if self.baseline_cosine_sim is None: + # Store first cosine similarity as baseline + self.baseline_cosine_sim = cosine_similarity(latent_repr) + else: + # Calculate stability from a pair of cosine similarity arrays + stability = self.calculate_stability(latent_repr) + stabs.append(stability) + + # Append row to CSV file + colnames = ["job_num", *self.override_dict.keys(), "metric"] + colnames.extend(BOXPLOT_STATS) + + self.init_csv_writer( + results_filepath, + mode="a", + fieldnames=colnames, + extrasaction="ignore", + ) + csv_row: dict[str, Any] = dict( + job_num=self.job_num, + **self.override_dict, + metric="stability", + ) + bxp_stas, *_ = boxplot_stats(stabs) + bxp_stas.pop("fliers") + csv_row.update(bxp_stas) + + self.add_row_to_buffer(csv_row) + self.close_csv_writer() diff --git a/src/move/training/loop.py b/src/move/training/loop.py new file mode 100644 index 00000000..9edd8498 --- /dev/null +++ b/src/move/training/loop.py @@ -0,0 +1,316 @@ +__all__ = [] + +import math +from typing import Literal, Optional, cast + +import hydra +import pandas as pd +import torch +from torch.nn.utils.clip_grad import clip_grad_norm_ +from torch.optim import Optimizer +from torch.optim.lr_scheduler import _LRScheduler as LRScheduler + +import move.visualization as viz +from move.conf.optim import LrSchedulerConfig, OptimizerConfig +from move.data.dataloader import MoveDataLoader +from move.models.base import BaseVae, LossDict +from move.tasks.base import CsvWriterMixin, SubTask +from move.training.optim.prodigy import Prodigy + +AnnealingFunction = Literal["linear", "cosine", "sigmoid", "stairs"] +AnnealingSchedule = Literal["monotonic", "cyclical"] + + +class TrainingLoop(CsvWriterMixin, SubTask): + """Train a VAE model. + + Args: + optimizer_config: + Configuration for the optimizer. + lr_scheduler_config: + Configuration for the learning rate scheduler. + max_epochs: + Max training epochs, may be lower if early stopping is implemented. + max_grad_norm: + If other than none, clip gradient norm. + annealing_epochs: + Epochs required to fully warm KL divergence. Set to 0 and a + `monotonic` schedue to turn off KL divergence annealing. + annealing_function: + Function to warm KL divergence. + annealing_schedule: + Whether KL divergence is warmed monotonically or cyclically. + prog_every_n_epoch: + Log progress every n-th epoch. Note this only controls a message + displaying the current epoch. Loss and other metrics are logged at + every step. + log_grad: + Whether gradients should be logged. + log_lr: + Whether LR should be logged. + """ + + max_steps: int + global_step: int + + def __init__( + self, + optimizer_config: OptimizerConfig, + lr_scheduler_config: Optional[LrSchedulerConfig] = None, + max_epochs: int = 100, + max_grad_norm: Optional[float] = None, + annealing_epochs: int = 20, + annealing_function: AnnealingFunction = "linear", + annealing_schedule: AnnealingSchedule = "monotonic", + prog_every_n_epoch: Optional[int] = 10, + log_grad: bool = False, + log_lr: bool = False, + ): + if annealing_epochs < 0: + raise ValueError("Annealing epochs must be a non-negative integer") + if annealing_epochs == 0 and annealing_schedule == "cyclical": + raise ValueError( + "Annealing epochs must be a positive integer if schedule is cyclical" + ) + self.optimizer_config = optimizer_config + self.lr_scheduler_config = lr_scheduler_config + self.max_epochs = max_epochs + self.max_grad_norm = max_grad_norm + self.annealing_epochs = annealing_epochs + self.annealing_function = annealing_function + self.annealing_schedule = annealing_schedule + self.current_epoch = 0 + self.prog_every_n_epoch = prog_every_n_epoch + self.log_grad = log_grad + self.log_lr = log_lr + + def _repr_html_(self) -> str: + return "" + + @property + def annealing_factor(self) -> float: + """Current KL-divergence weight multiplier (between 0 and 1), + computed from :attr:`current_epoch`/:attr:`global_step` according to + the configured :attr:`annealing_function` and + :attr:`annealing_schedule`.""" + epoch = self.current_epoch + if ( + self.annealing_schedule == "monotonic" and epoch < self.annealing_epochs + ) or (self.annealing_schedule == "cyclical"): + if self.annealing_function == "stairs": + num_epochs_cyc = self.max_epochs / self.num_cycles + # location in cycle: 0 (start) - 1 (end) + loc = (epoch % math.ceil(num_epochs_cyc)) / num_epochs_cyc + # first half of the cycle, KL weight is warmed up + # second half, it is fixed + if loc <= 0.5: + return loc * 2 + else: + num_steps_cyc = self.max_steps / self.num_cycles + step = self.global_step + loc = (step % math.ceil(num_steps_cyc)) / num_steps_cyc + if loc < 0.5: + if self.annealing_function == "linear": + return loc * 2 + elif self.annealing_function == "sigmoid": + # ensure it reaches 0.5 at 1/4 of the cycle + shift = 0.25 + slope = self.annealing_epochs + return 1 / (1 + math.exp(slope * (shift - loc))) + elif self.annealing_function == "cosine": + return math.cos((loc - 0.5) * math.pi) + return 1.0 + + @property + def kl_weight(self) -> float: + """Effective KL-divergence weight, i.e., :attr:`annealing_factor` + scaled by the base weight (1.0; the model applies its own + ``kl_weight`` on top).""" + return self.annealing_factor * 1.0 + + @property + def num_cycles(self) -> float: + """Number of annealing cycles that fit within :attr:`max_epochs`, + used by the cyclical annealing schedule.""" + return self.max_epochs / (self.annealing_epochs * 2) + + def plot(self) -> None: + """Plot loss curves (read from the training CSV log) and save the + figure to the parent task's output directory.""" + if self.parent is not None and self.csv_filepath is not None: + data = pd.read_csv(self.csv_filepath) + data["kl_div"] *= data["kl_weight"] + fig = viz.plot_loss_curves(data) + fig_path = str(self.parent.output_dir / "loss_curve.png") + fig.savefig(fig_path, bbox_inches="tight") + viz.show_figure(fig) + + def run(self, model: BaseVae, train_dataloader: MoveDataLoader) -> None: + """Alias of :meth:`train`.""" + return self.train(model, train_dataloader) + + def get_colnames(self, model: Optional[BaseVae] = None) -> list[str]: + """Return the list of column names of the CSV being generated. If set + to log gradients, a model would be required to obtain the names of its + parameters. + + Args: + model: a deep learning model""" + colnames = ["epoch", "step"] + colnames.extend(LossDict.__annotations__.keys()) + if self.log_grad and model is not None: + for module_name, module in model.named_children(): + param_names = [] + for param_name, param in module.named_parameters(module_name): + if param.requires_grad: + param_names.append(param_name) + if param_names: + colnames.append(module_name) + colnames.extend(param_names) + if self.log_lr: + colnames.append("lr") + return colnames + + def get_last_lr( + self, optimizer: Optimizer, lr_scheduler: Optional[LRScheduler] + ) -> float: + """Return the last learning rate used, accounting for `Prodigy`'s + internal step-size adaptation. + + Args: + optimizer: Optimizer in use + lr_scheduler: Learning-rate scheduler in use, if any + """ + if isinstance(optimizer, Prodigy): + d = optimizer.param_groups[0]["d"] + lr = optimizer.param_groups[0]["lr"] + return d * lr + elif lr_scheduler is None: + return optimizer.param_groups[0]["lr"] + else: + return lr_scheduler.get_last_lr()[0] + + def make_row( + self, loss_dict: LossDict, model: BaseVae, lr: Optional[float] + ) -> dict[str, float]: + """Format a loss dictionary and the model's gradients into a dictionary + representing a CSV row. + + Args: + loss_dict: dictionary with loss metrics + model: deep-learning model + """ + csv_row: dict[str, float] = { + "epoch": self.current_epoch + 1, + "step": self.global_step + 1, + } + for key, value in loss_dict.items(): + if isinstance(value, torch.Tensor): + csv_row[key] = value.item() + else: + csv_row[key] = cast(float, value) + if self.log_grad and model is not None: + for module_name, module in model.named_children(): + grads = [] + for param_name, param in module.named_parameters(module_name): + if param.grad is not None: + grad = torch.norm(param.grad.detach()) + grads.append(grad) + csv_row[param_name] = grad.item() + if len(grads) > 0: + csv_row[module_name] = torch.norm(torch.stack(grads)).item() + if self.log_lr and lr is not None: + csv_row["lr"] = lr + return csv_row + + def train( + self, + model: BaseVae, + train_dataloader: MoveDataLoader, + ) -> None: + """Train a VAE model. + + Args: + model: VAE model + train_dataloader: Training data loader + """ + num_batches = len(train_dataloader) + self.max_steps = self.max_epochs * num_batches + self.global_step = 0 + if self.parent: + self.init_csv_writer( + self.parent.output_dir / "loss_curve.csv", + fieldnames=self.get_colnames(model), + ) + + if train_dataloader.dataset.perturbation is not None: + self.log("Dataset's perturbation will be removed", "WARNING") + train_dataloader.dataset.perturbation = None + + optimizer: Optimizer = hydra.utils.instantiate( + self.optimizer_config, params=model.parameters() + ) + if self.lr_scheduler_config: + lr_scheduler: Optional[LRScheduler] = hydra.utils.instantiate( + self.lr_scheduler_config, optimizer=optimizer + ) + else: + lr_scheduler = None + + for epoch in range(0, self.max_epochs): + self.current_epoch = epoch + + model.train() + + for (batch,) in train_dataloader: + # Zero gradients + optimizer.zero_grad() + + # Forward pass + try: + loss_dict = model.compute_loss(batch, self.annealing_factor) + except (KeyboardInterrupt, ValueError) as exception: + self.close_csv_writer() + raise exception + # Backward pass and optimize + loss_dict["elbo"].backward() + + if self.max_grad_norm is not None: + clip_grad_norm_(model.parameters(), self.max_grad_norm) + + optimizer.step() + + lr = ( + None + if not self.log_lr + else self.get_last_lr(optimizer, lr_scheduler) + ) + + csv_row = self.make_row(loss_dict, model, lr) + self.add_row_to_buffer(csv_row) + + self.global_step += 1 + + """ if valid_dataloader is not None: + model.eval() + with torch.no_grad(): + for (batch,) in valid_dataloader: + loss_dict = model.compute_loss(batch, self.annealing_factor) + for key, value in loss_dict.items(): + if isinstance(value, torch.Tensor): + epoch_loss[f"valid_{key}"] += value.item() / num_batches """ + + if lr_scheduler is not None: + lr_scheduler.step() + + self.current_epoch += 1 + + if ( + self.prog_every_n_epoch is not None + and self.current_epoch % self.prog_every_n_epoch == 0 + ): + num_zeros = int(math.log10(self.max_epochs)) + 1 + self.log(f"Epoch {self.current_epoch:0{num_zeros}}") + + model.freeze() + self.close_csv_writer() diff --git a/src/move/training/optim/__init__.py b/src/move/training/optim/__init__.py new file mode 100644 index 00000000..ff0e3a61 --- /dev/null +++ b/src/move/training/optim/__init__.py @@ -0,0 +1,3 @@ +__all__ = ["Prodigy"] + +from move.training.optim.prodigy import Prodigy diff --git a/src/move/training/optim/prodigy.py b/src/move/training/optim/prodigy.py new file mode 100644 index 00000000..49c21e09 --- /dev/null +++ b/src/move/training/optim/prodigy.py @@ -0,0 +1,277 @@ +# SEE: https://github.com/konstmish/prodigy + +__all__ = ["Prodigy"] + +import math +from typing import TYPE_CHECKING, Callable, Optional + +import torch +import torch.optim +import torch.distributed as dist + +if TYPE_CHECKING: + from torch.optim.optimizer import _params_t + + +class Prodigy(torch.optim.Optimizer): + """Implement Adam with Prodigy step-sizes. + Leave LR set to 1 unless you encounter instability. + + Args: + params: + Iterable of parameters to optimize or dicts defining parameter groups. + lr: + Learning rate adjustment parameter. Increases or decreases the Prodigy + learning rate. + betas: + Coefficients used for computing running averages of gradient and its square + beta3: + Coefficients for computing the Prodidy stepsize using running averages. + If set to None, uses the value of square root of beta2 + eps: + Term added to the denominator outside of the root operation to improve + numerical stability. + weight_decay: + Weight decay, i.e. a L2 penalty + decouple: + Use AdamW style decoupled weight decay + use_bias_correction: + Turn on Adam's bias correction. + safeguard_warmup: + Remove lr from the denominator of D estimate to avoid issues during warm-up + stage. + d0: + Initial D estimate for D-adaptation. Rarely needs changing. + d_coef: + Coefficient in the expression for the estimate of d + Values such as 0.5 and 2.0 typically work as well. + Changing this parameter is the preferred way to tune the method. + growth_rate: + prevent the D estimate from growing faster than this multiplicative rate. + Default is inf, for unrestricted. Values like 1.02 give a kind of learning + rate warmup effect. + fsdp_in_use: + If you're using sharded parameters, this should be set to True. The optimizer + will attempt to auto-detect this, but if you're using an implementation other + than PyTorch's builtin version, the auto-detection won't work. + """ + + def __init__( + self, + params: "_params_t", + lr: float = 1.0, + betas: tuple[float, float] = (0.9, 0.999), + beta3: Optional[float] = None, + eps: float = 1e-8, + weight_decay: float = 0, + decouple: bool = True, + use_bias_correction: bool = False, + safeguard_warmup: bool = False, + d0: float = 1e-6, + d_coef: float = 1.0, + growth_rate: float = float("inf"), + fsdp_in_use: bool = False, + ): + if not 0.0 < d0: + raise ValueError("Invalid d0 value: {}".format(d0)) + if not 0.0 < lr: + raise ValueError("Invalid learning rate: {}".format(lr)) + if not 0.0 < eps: + raise ValueError("Invalid epsilon value: {}".format(eps)) + if not 0.0 <= betas[0] < 1.0: + raise ValueError("Invalid beta parameter at index 0: {}".format(betas[0])) + if not 0.0 <= betas[1] < 1.0: + raise ValueError("Invalid beta parameter at index 1: {}".format(betas[1])) + + defaults = dict( + lr=lr, + betas=betas, + beta3=beta3, + eps=eps, + weight_decay=weight_decay, + d=d0, + d0=d0, + d_max=d0, + d_numerator=0.0, + d_coef=d_coef, + k=0, + growth_rate=growth_rate, + use_bias_correction=use_bias_correction, + decouple=decouple, + safeguard_warmup=safeguard_warmup, + fsdp_in_use=fsdp_in_use, + ) + self.d0 = d0 + super().__init__(params, defaults) + + @property + def supports_memory_efficient_fp16(self): + return False + + @property + def supports_flat_params(self): + return True + + def step(self, closure: Optional[Callable] = None): + """Performs a single optimization step. + + Arguments: + closure (callable, optional): A closure that reevaluates the model + and returns the loss. + """ + loss = None + if closure is not None: + loss = closure() + + d_denom = 0.0 + + group = self.param_groups[0] + use_bias_correction = group["use_bias_correction"] + beta1, beta2 = group["betas"] + beta3 = group["beta3"] + if beta3 is None: + beta3 = math.sqrt(beta2) + k = group["k"] + + d = group["d"] + d_max = group["d_max"] + d_coef = group["d_coef"] + lr = max(group["lr"] for group in self.param_groups) + + if use_bias_correction: + bias_correction = ((1 - beta2 ** (k + 1)) ** 0.5) / (1 - beta1 ** (k + 1)) + else: + bias_correction = 1 + + dlr = d * lr * bias_correction + + growth_rate = group["growth_rate"] + decouple = group["decouple"] + fsdp_in_use = group["fsdp_in_use"] + + d_numerator = group["d_numerator"] + d_numerator *= beta3 + + for group in self.param_groups: + decay = group["weight_decay"] + k = group["k"] + eps = group["eps"] + group_lr = group["lr"] + d0 = group["d0"] + safeguard_warmup = group["safeguard_warmup"] + + if group_lr not in [lr, 0.0]: + raise RuntimeError( + f"Setting different lr values in different parameter groups is only supported for values of 0" + ) + + for p in group["params"]: + if p.grad is None: + continue + if hasattr(p, "_fsdp_flattened"): + fsdp_in_use = True + + grad = p.grad.data + + # Apply weight decay (coupled variant) + if decay != 0 and not decouple: + grad.add_(p.data, alpha=decay) + + state = self.state[p] + + # State initialization + if "step" not in state: + state["step"] = 0 + state["s"] = torch.zeros_like(p.data).detach() + state["p0"] = p.detach().clone() + # Exponential moving average of gradient values + state["exp_avg"] = torch.zeros_like(p.data).detach() + # Exponential moving average of squared gradient values + state["exp_avg_sq"] = torch.zeros_like(p.data).detach() + + exp_avg, exp_avg_sq = state["exp_avg"], state["exp_avg_sq"] + + s = state["s"] + p0 = state["p0"] + + if group_lr > 0.0: + # we use d / d0 instead of just d to avoid getting values that are too small + d_numerator += ( + (d / d0) + * dlr + * torch.dot(grad.flatten(), (p0.data - p.data).flatten()).item() + ) + + # Adam EMA updates + exp_avg.mul_(beta1).add_(grad, alpha=d * (1 - beta1)) + exp_avg_sq.mul_(beta2).addcmul_( + grad, grad, value=d * d * (1 - beta2) + ) + + if safeguard_warmup: + s.mul_(beta3).add_(grad, alpha=((d / d0) * d)) + else: + s.mul_(beta3).add_(grad, alpha=((d / d0) * dlr)) + d_denom += s.abs().sum().item() + + ###### + + d_hat = d + + # if we have not done any progres, return + # if we have any gradients available, will have d_denom > 0 (unless \|g\|=0) + if d_denom == 0: + return loss + + if lr > 0.0: + if fsdp_in_use: + dist_tensor = torch.zeros(2).cuda() + dist_tensor[0] = d_numerator + dist_tensor[1] = d_denom + dist.all_reduce(dist_tensor, op=dist.ReduceOp.SUM) + global_d_numerator = dist_tensor[0] + global_d_denom = dist_tensor[1] + else: + global_d_numerator = d_numerator + global_d_denom = d_denom + + d_hat = d_coef * global_d_numerator / global_d_denom + if d == group["d0"]: + d = max(d, d_hat) + d_max = max(d_max, d_hat) + d = min(d_max, d * growth_rate) + + for group in self.param_groups: + group["d_numerator"] = global_d_numerator + group["d_denom"] = global_d_denom + group["d"] = d + group["d_max"] = d_max + group["d_hat"] = d_hat + + decay = group["weight_decay"] + k = group["k"] + eps = group["eps"] + + for p in group["params"]: + if p.grad is None: + continue + grad = p.grad.data + + state = self.state[p] + + exp_avg, exp_avg_sq = state["exp_avg"], state["exp_avg_sq"] + + state["step"] += 1 + + denom = exp_avg_sq.sqrt().add_(d * eps) + + # Apply weight decay (decoupled variant) + if decay != 0 and decouple: + p.data.add_(p.data, alpha=-decay * dlr) + + ### Take step + p.data.addcdiv_(exp_avg, denom, value=-dlr) + + group["k"] = k + 1 + + return loss diff --git a/src/move/training/training_loop.py b/src/move/training/training_loop.py index 8f59afc4..33b4386a 100644 --- a/src/move/training/training_loop.py +++ b/src/move/training/training_loop.py @@ -1,8 +1,10 @@ +__all__ = [] + from typing import Optional from torch.utils.data import DataLoader -from move.models.vae import VAE +from move.models.vae_legacy import VAE TrainingLoopOutput = tuple[list[float], list[float], list[float], list[float], float] diff --git a/src/move/visualization/__init__.py b/src/move/visualization/__init__.py index f841e309..384eb2ea 100644 --- a/src/move/visualization/__init__.py +++ b/src/move/visualization/__init__.py @@ -1,12 +1,14 @@ __all__ = [ "LOSS_LABELS", "color_cycle", + "generate_grid", "plot_categorical_feature_importance", "plot_continuous_feature_importance", "plot_latent_space_with_cat", "plot_latent_space_with_con", "plot_loss_curves", "plot_metrics_boxplot", + "show_figure", "style_settings", ] @@ -15,6 +17,8 @@ plot_categorical_feature_importance, plot_continuous_feature_importance, ) +from move.visualization.figure import show_figure +from move.visualization.grid import generate_grid from move.visualization.latent_space import ( plot_latent_space_with_cat, plot_latent_space_with_con, diff --git a/src/move/visualization/contrast.py b/src/move/visualization/contrast.py new file mode 100644 index 00000000..1320a166 --- /dev/null +++ b/src/move/visualization/contrast.py @@ -0,0 +1,50 @@ +__all__ = ["get_luminance", "get_contrast_ratio", "MIN_CONTRAST"] + +from typing import Sequence, Union + +import numpy as np +from numpy.typing import NDArray + +MIN_CONTRAST = 4.5 +# https://www.w3.org/WAI/WCAG22/Understanding/contrast-minimum.html + +Color = Union[Sequence[float], NDArray] + + +def get_luminance(color: Color) -> float: + """Compute relative brightness of any point in a colorspace, normalized + to 0 for darkest black and 1 for lightest white. + + Args: + color: + Array or three-element tuple representing a color in terms of red, + green, and blue coordinates + """ + # http://www.w3.org/TR/2008/REC-WCAG20-20081211/#relativeluminancedef + color = np.asarray(color) + w = np.array([0.2126, 0.7152, 0.0722]) + rgb = np.piecewise( + color, + [color <= 0.03928, color > 0.03928], + [lambda x: x / 12.92, lambda x: ((x + 0.055) / 1.055) ** 2.4], + ) + return (w @ rgb).item() + + +def get_contrast_ratio(color1: Color, color2: Color) -> float: + """Compute ratio between the relative luminance of the lighter and the + darker of two colors. Contrast ratios range from 1 to 21. + + Args: + color1: + color2: + Array or three-element tuple representing a color in terms of red, + green, and blue coordinates + """ + # http://www.w3.org/TR/2008/REC-WCAG20-20081211/#contrast-ratiodef + lum1 = get_luminance(color1) + lum2 = get_luminance(color2) + ratio = (lum1 + 0.05) / (lum2 + 0.05) + if lum2 > lum1: + return ratio**-1 + return ratio diff --git a/src/move/visualization/feature_importance.py b/src/move/visualization/feature_importance.py index f16cf55f..18f2e554 100644 --- a/src/move/visualization/feature_importance.py +++ b/src/move/visualization/feature_importance.py @@ -10,11 +10,11 @@ from matplotlib.colors import TwoSlopeNorm from move.core.typing import FloatArray +from move.visualization.figure import create_figure from move.visualization.style import ( DEFAULT_DIVERGING_PALETTE, DEFAULT_PLOT_STYLE, DEFAULT_QUALITATIVE_PALETTE, - color_cycle, style_settings, ) @@ -87,8 +87,10 @@ def plot_categorical_feature_importance( ) ) with style_settings(style): - fig, ax = plt.subplots(figsize=figsize) - sns.stripplot(data=data, x="x", y="y", hue="category", size=1, ax=ax, palette=colormap) + fig, ax = create_figure(figsize=figsize) + sns.stripplot( + data=data, x="x", y="y", hue="category", size=1, ax=ax, palette=colormap + ) ax.set(xlabel="Impact on latent space", ylabel="Feature") # Fix labels in legend legend = ax.get_legend() @@ -165,14 +167,15 @@ def plot_continuous_feature_importance( vmin, vmax = data["value"].min(), data["value"].max() norm = TwoSlopeNorm(0.0, vmin, vmax) sm = ScalarMappable(norm, colormap) - data["category"] = np.ma.compressed(norm(data["value"]) * 25).astype(int) + category_values = np.multiply(norm(data["value"]), 25) + data["category"] = np.ma.compressed(category_values).astype(int) palette = np.empty((25, 4)) # 25 colors x 4 channels palette[:13, :] = sm.to_rgba(np.linspace(vmin, 0, 13)) # first slope palette[12:, :] = sm.to_rgba(np.linspace(0, vmax, 13)) # second slope palette = palette.tolist() # NDArray not always supported with style_settings(style): - fig, ax = plt.subplots(figsize=figsize) + fig, ax = create_figure(figsize=figsize) sns.stripplot( data=data, x="x", y="y", hue="category", ax=ax, palette=palette, size=2 ) diff --git a/src/move/visualization/figure.py b/src/move/visualization/figure.py new file mode 100644 index 00000000..a8c2f15f --- /dev/null +++ b/src/move/visualization/figure.py @@ -0,0 +1,29 @@ +__all__ = ["create_figure", "show_figure"] + +from matplotlib import pyplot as plt +from matplotlib.axes import Axes +from matplotlib.figure import Figure + + +def create_figure(**fig_kw) -> tuple[Figure, Axes]: + """Create a figure. + + Returns: + A tuple containing a Figure and an Axes object. Unlike the customary + (and equivalent) `matplotlib.pyplot.subplots` function, this method is + correctly typed. That's the only difference.""" + fig, ax = plt.subplots(**fig_kw) + assert isinstance(fig, Figure) + assert isinstance(ax, Axes) + return fig, ax + + +def show_figure(fig: Figure) -> None: + """Display a figure if running inside an interactive IPython/Jupyter + session (e.g., a tutorial notebook). """ + try: + from IPython import get_ipython + except ImportError: + return + if get_ipython() is not None: + plt.show() diff --git a/src/move/visualization/grid.py b/src/move/visualization/grid.py new file mode 100644 index 00000000..fbbd7c13 --- /dev/null +++ b/src/move/visualization/grid.py @@ -0,0 +1,229 @@ +__all__ = ["find_grid_dimensions", "facet_grid", "generate_grid"] + +import math +from typing import Literal, Optional + +import matplotlib.axes +import matplotlib.figure +import matplotlib.pyplot as plt +import pandas as pd +from matplotlib.colors import LogNorm, Normalize + +from move.visualization.style import style_settings + +Orientation = Literal["vertical", "horizontal"] +Location = Literal["left", "right", "top", "bottom"] + + +def find_grid_dimensions(num_subplots: int) -> tuple[int, int]: + """Compute minimum number of columns and number of rows necessary to + accommodate a given number of subplots into a nearly square grid.""" + # Adapted from: https://gist.github.com/pganssle/5e921b0dfc93ac54f3c35fea2cbcff2f + + num_sqrt_f = math.sqrt(num_subplots) + num_sqrt = math.ceil(math.sqrt(num_subplots)) + + if num_sqrt == num_sqrt_f: + # perfect square + return num_sqrt, num_sqrt + elif num_subplots <= num_sqrt * (num_sqrt - 1): + # try horizontal rectangle + x, y = num_sqrt, num_sqrt - 1 + elif not (num_sqrt % 2) and num_subplots % 2: + # try horizontal rectangle + x, y = num_sqrt + 1, num_sqrt - 1 + else: + # square grid + x, y = num_sqrt, num_sqrt + return x, y + + +def facet_grid( + data: pd.DataFrame, + x_name: str, + y_name: str, + hue_name: str, + facet_name: str, + facet_title_fmt: str, + hue_label: Optional[str] = None, + x_label: Optional[str] = None, + y_label: Optional[str] = None, + cbar_orientation: Orientation = "vertical", + cbar_location: Location = "right", + sharex: bool = False, + sharey: bool = False, + use_lognorm: bool = True, +) -> matplotlib.figure.Figure: + """Form a matrix of panels to visualize four variables. The facet variable + should have discrete values, whereas the other three be continuous. + + Two variables will be represented by a scatter plot, and the remaining + variable will be represented by the hue of the scatter dots. An + accompanying color bar will be generated. + + Args: + x_name: + Name of column corresponding to variable represented by x-axis + y_name: + Name of column corresponding to variable represented by y-axis + hue_name: + Name of column corresponding to variable represented by hue + facet_name: + Name of column corresponding to variable represented by facet + facet_title_fmt: + Format used to create the label of each subplot + x_label: + Label of the x-axis + y_label: + Label of the y-axis + hue_label: + Label of the colorbar + cbar_orientation: + Whether the colorbar is displayed horizontally or vertically + cbar_location: + Where the colorbar should be positioned + sharex: + Whether all subplots should share the same x-axis + sharey: + Whether all subplots should share the same y-axis + use_lognorm: + Whether the hue variable should be represented in the log dimension + """ + levels = data[facet_name].unique() + if len(levels) == len(data): + raise ValueError(f"f{facet_name} is not discrete.") + + vmin, vmax = data[hue_name].min(), data[hue_name].max() + norm_class = LogNorm if use_lognorm else Normalize + norm = norm_class(vmin, vmax) + + with style_settings("ggplot"): + fig, axs, cax = generate_grid( + len(levels), + x_label, + y_label, + cbar_orientation, + cbar_location, + sharex, + sharey, + ) + markers = None + + for i, level in enumerate(levels): + subset = data[data[facet_name] == level] + + ax = axs[i] + ax.plot( + subset[x_name], subset[y_name], color="k", alpha=0.75, linestyle=":" + ) + markers = ax.scatter( + subset[x_name], + subset[y_name], + c=subset[hue_name], + norm=norm, + zorder=100, + ) + ax.set(title=facet_title_fmt.format(level)) + + assert markers is not None + fig.colorbar(markers, cax, orientation=cbar_orientation) + if hue_label: + if cbar_orientation == "horizontal": + cax.set(xlabel=hue_label) + else: + cax.set(ylabel=hue_label) + + fig.tight_layout() + + return fig + + +def generate_grid( + num_subplots: int, + x_label: Optional[str] = None, + y_label: Optional[str] = None, + cbar_orientation: Orientation = "vertical", + cbar_location: Location = "right", + sharex: bool = False, + sharey: bool = False, +) -> tuple[matplotlib.figure.Figure, list[matplotlib.axes.Axes], matplotlib.axes.Axes]: + """Form a matrix of panels to visualize multiple variables. + + Args: + num_subplots: + Number of subplots to accomodate in the grid + x_label: + Label of the x-axis + y_label: + Label of the y-axis + cbar_orientation: + Whether the colorbar is displayed horizontally or vertically + cbar_location: + Where the colorbar should be positioned + sharex: + Whether all subplots should share the same x-axis + sharey: + Whether all subplots should share the same y-axis + """ + if cbar_orientation == "horizontal": + if cbar_location not in ("top", "bottom"): + raise ValueError( + "Only 'top' or 'bottom' location is valid for 'horizontal' alignment" + ) + elif cbar_orientation == "vertical": + if cbar_location not in ("left", "right"): + raise ValueError( + "Only 'left' or 'right' location is valid for 'vertical' alignment" + ) + else: + raise ValueError("Only 'horizontal' or 'vertical' alignment allowed") + + ncols, nrows = find_grid_dimensions(num_subplots) + num_unused = ncols * nrows - num_subplots + + fig = plt.figure(figsize=(4 * ncols, 3 * nrows)) + + if cbar_orientation == "horizontal": + if cbar_location == "top": + cax_idx = 0 + height_ratios = [1] + [3 * ncols] * nrows + else: + cax_idx = -1 + height_ratios = [3 * ncols] * nrows + [1] + + gs = fig.add_gridspec(nrows + 1, ncols, height_ratios=height_ratios) + cax = fig.add_subplot(gs[cax_idx, :]) + else: + if cbar_location == "left": + cax_idx = 0 + width_ratios = [1] + [4 * nrows] * ncols + else: + cax_idx = -1 + width_ratios = [4 * nrows] * ncols + [1] + + gs = fig.add_gridspec(nrows, ncols + 1, width_ratios=width_ratios) + cax = fig.add_subplot(gs[:, cax_idx]) + + axs = [] + for i in range(num_subplots): + x_coord = (i // ncols) + 1 * (cbar_location == "top") + y_coord = (i % ncols) + 1 * (cbar_location == "left") + + kwargs = {} + if sharex and len(axs) > 0: + kwargs["sharex"] = axs[0] + if sharey and len(axs) > 0: + kwargs["sharey"] = axs[0] + + ax = fig.add_subplot(gs[x_coord, y_coord], **kwargs) + axs.append(ax) + + if x_label: + for ax in axs[-(ncols - num_unused) :]: + ax.set(xlabel=x_label) + + if y_label: + for i in range(0, len(axs), ncols): + axs[i].set(ylabel=y_label) + + return fig, axs, cax diff --git a/src/move/visualization/latent_space.py b/src/move/visualization/latent_space.py index b07826b5..c30ea5bc 100644 --- a/src/move/visualization/latent_space.py +++ b/src/move/visualization/latent_space.py @@ -1,12 +1,13 @@ __all__ = ["plot_latent_space_with_cat", "plot_latent_space_with_con"] -from typing import Any +from typing import Any, Optional, cast +import matplotlib.axes import matplotlib.figure import matplotlib.pyplot as plt import matplotlib.style import numpy as np -from matplotlib.colors import TwoSlopeNorm +from matplotlib.colors import Normalize, TwoSlopeNorm from move.core.typing import BoolArray, FloatArray from move.visualization.style import ( @@ -56,13 +57,15 @@ def plot_latent_space_with_cat( raise ValueError("Expected at least two dimensions in latent space.") with style_settings(style), color_cycle(colormap): fig, ax = plt.subplots() + assert isinstance(fig, matplotlib.figure.Figure) + assert isinstance(ax, matplotlib.axes.Axes) codes = np.unique(feature_values) for code in codes: category = feature_mapping[str(code)] is_category = (feature_values == code) & ~is_nan - dims = np.take(latent_space.compress(is_category, axis=0), [0, 1], axis=1).T + dims = np.take(latent_space.compress(is_category, axis=0), (0, 1), axis=1).T ax.scatter(*dims, label=category) - dims = np.take(latent_space.compress(is_nan, axis=0), [0, 1], axis=1).T + dims = np.take(latent_space.compress(is_nan, axis=0), (0, 1), axis=1).T ax.scatter(*dims, label="NaN") ax.set(xlabel="dim 0", ylabel="dim 1") legend = ax.legend() @@ -74,16 +77,19 @@ def plot_latent_space_with_con( latent_space: FloatArray, feature_name: str, feature_values: FloatArray, + is_nan: Optional[BoolArray] = None, style: str = DEFAULT_PLOT_STYLE, colormap: str = DEFAULT_DIVERGING_PALETTE, ) -> matplotlib.figure.Figure: """Plot a 2D latent space together with a colorbar mapping the latent - space to the values of a continuous feature. + space to the values of a continuous feature. Samples with a missing + feature value are drawn in dark gray. Args: latent_space: Embedding, a ND array with at least two dimensions. feature_name: Name of continuous feature feature_values: Values of continuous feature + is_nan: Array of bool values indicating which feature values are NaNs style: Name of style to apply to the plot colormap: Name of colormap to use for the colorbar @@ -95,11 +101,25 @@ def plot_latent_space_with_con( """ if latent_space.ndim < 2: raise ValueError("Expected at least two dimensions in latent space.") - norm = TwoSlopeNorm(0.0, min(feature_values), max(feature_values)) + feature_values = np.ravel(feature_values) + is_nan = np.isnan(feature_values) if is_nan is None else np.ravel(is_nan) + observed = feature_values[~is_nan] + vmin, vmax = (observed.min(), observed.max()) if observed.size else (-1.0, 1.0) + norm = ( + TwoSlopeNorm(0.0, vmin, vmax) + if vmin < 0.0 < vmax + else Normalize(vmin, vmax) + ) with style_settings(style): fig, ax = plt.subplots() - dims = latent_space[:, 0], latent_space[:, 1] - pts = ax.scatter(*dims, c=feature_values, cmap=colormap, norm=norm) + assert isinstance(fig, matplotlib.figure.Figure) + assert isinstance(ax, matplotlib.axes.Axes) + if is_nan.any(): + dims = latent_space[is_nan, 0], latent_space[is_nan, 1] + ax.scatter(*dims, c="dimgray", label="NaN") + ax.legend() + dims = latent_space[~is_nan, 0], latent_space[~is_nan, 1] + pts = ax.scatter(*dims, c=cast(list, observed), cmap=colormap, norm=norm) cbar = fig.colorbar(pts, ax=ax) cbar.ax.set(ylabel=feature_name) ax.set(xlabel="dim 0", ylabel="dim 1") diff --git a/src/move/visualization/loss_curves.py b/src/move/visualization/loss_curves.py index 41daa290..381a8282 100644 --- a/src/move/visualization/loss_curves.py +++ b/src/move/visualization/loss_curves.py @@ -1,11 +1,14 @@ __all__ = ["LOSS_LABELS", "plot_loss_curves"] from collections.abc import Sequence +from typing import Union import matplotlib.figure -import matplotlib.pyplot as plt import numpy as np +import pandas as pd +from move.visualization.figure import create_figure +from move.visualization.scale import axis_scale from move.visualization.style import ( DEFAULT_PLOT_STYLE, DEFAULT_QUALITATIVE_PALETTE, @@ -13,19 +16,25 @@ style_settings, ) -LOSS_LABELS = ("Loss", "Cross-Entropy", "Sum of Squared Errors", "KLD") +LOSS_LABELS = ( + "Loss", + "Reconstruction error (discrete)", + "Reconstruction error (continuous)", + "Regularization error", +) def plot_loss_curves( - losses: Sequence[list[float]], + losses: Union[Sequence[list[float]], pd.DataFrame], labels: Sequence[str] = LOSS_LABELS, style: str = DEFAULT_PLOT_STYLE, colormap: str = DEFAULT_QUALITATIVE_PALETTE, + xlabel: str = "Epochs", ) -> matplotlib.figure.Figure: """Plot one or more loss curves. Args: - losses: List containing lists of loss values + losses: List containing lists of loss values or a DataFrame labels: List containing names of each loss line style: Name of style to apply to the plot colormap: Name of colormap to use for the curves @@ -33,12 +42,27 @@ def plot_loss_curves( Returns: Figure """ - num_epochs = len(losses[0]) - epochs = np.arange(num_epochs) + is_df = isinstance(losses, pd.DataFrame) + if is_df: + # Calculate epoch from steps + max_epochs = losses["epoch"].max() + max_steps = losses["step"].max() + steps_epoch = max_steps / max_epochs + x_values = losses["step"] / steps_epoch + losses.drop(["epoch", "step"], axis=1, inplace=True) + yscale = axis_scale(losses.iloc[:, 0]) + else: + x_values = np.arange(len(losses[0])) + yscale = axis_scale(losses[0]) with style_settings(style), color_cycle(colormap): - fig, ax = plt.subplots() - for loss, label in zip(losses, labels): - ax.plot(epochs, loss, label=label, linestyle="-") + fig, ax = create_figure() + for i, label in enumerate(labels): + if is_df: + colname = losses.columns[i] + loss = losses[colname] + else: + loss = losses[i] + ax.plot(x_values, loss, label=label, linestyle="-") ax.legend() - ax.set(xlabel="Epochs", ylabel="Loss") + ax.set(xlabel=xlabel, ylabel="Loss", yscale=yscale) return fig diff --git a/src/move/visualization/metrics.py b/src/move/visualization/metrics.py index 26e28f19..f7cc564e 100644 --- a/src/move/visualization/metrics.py +++ b/src/move/visualization/metrics.py @@ -1,12 +1,14 @@ __all__ = ["plot_metrics_boxplot"] from collections.abc import Sequence +from typing import Callable, Optional, Union, cast import matplotlib import matplotlib.figure -import matplotlib.pyplot as plt +import pandas as pd from move.core.typing import FloatArray +from move.visualization.figure import create_figure from move.visualization.style import ( DEFAULT_PLOT_STYLE, DEFAULT_QUALITATIVE_PALETTE, @@ -16,8 +18,8 @@ def plot_metrics_boxplot( - scores: Sequence[FloatArray], - labels: Sequence[str], + scores: Union[Sequence[FloatArray], pd.DataFrame], + labels: Optional[Sequence[str]], style: str = DEFAULT_PLOT_STYLE, colormap: str = DEFAULT_QUALITATIVE_PALETTE, ) -> matplotlib.figure.Figure: @@ -25,20 +27,32 @@ def plot_metrics_boxplot( score corresponds (for example) to a sample. Args: - scores: List of dataset metrics - labels: List of dataset names + scores: List of dataset metrics or DataFrame + labels: List of dataset names. If None, DataFrame column names will be used. style: Name of style to apply to the plot colormap: Name of colormap to use for the boxes Returns: Figure """ + is_df = isinstance(scores, pd.DataFrame) + not_na: Callable[[pd.Series], pd.Series] = lambda sr: sr.notna() + values = [scores[col][not_na].values for col in scores.columns] if is_df else scores # type: ignore + if labels is None: + if not is_df: + raise ValueError("Label names missing") + labels = cast(Sequence[str], scores.columns) with style_settings(style), color_cycle(colormap): labelcolor = matplotlib.rcParams["axes.labelcolor"] - fig, ax = plt.subplots() + fig, ax = create_figure() + # matplotlib >=3.9 renamed `labels` to `tick_labels` (removed in 3.11) should be compatible for both versions + mpl_version = tuple(int(p) for p in matplotlib.__version__.split(".")[:2]) + labels_kwarg = ( + {"tick_labels": labels} if mpl_version >= (3, 9) else {"labels": labels} + ) comps = ax.boxplot( - scores[::-1], - labels=labels[::-1], + values, + **labels_kwarg, patch_artist=True, vert=False, capprops=dict(color=labelcolor), @@ -55,4 +69,5 @@ def plot_metrics_boxplot( for box, prop in zip(comps["boxes"], prop_cycle()): box.update(dict(facecolor=prop["color"], edgecolor=labelcolor)) ax.set(xlim=(-0.05, 1.05), xlabel="Score", ylabel="Dataset") + ax.invert_yaxis() return fig diff --git a/src/move/visualization/scale.py b/src/move/visualization/scale.py new file mode 100644 index 00000000..75e1937d --- /dev/null +++ b/src/move/visualization/scale.py @@ -0,0 +1,21 @@ +__all__ = ["axis_scale"] + + +import math +from typing import Literal, Sequence, Union + +import numpy as np +import pandas as pd + +from move.core.typing import FloatArray + +Scale = Literal["log", "linear"] + + +def axis_scale(data: Union[FloatArray, pd.Series, Sequence[float]]) -> Scale: + """Determine which scale (either log or linear) to use when plotting. If the data + spans more than two orders of magnitude, log scale will be used.""" + ratio = math.log10(np.nanmax(data) / np.nanmin(data)) + if ratio > 2: + return "log" + return "linear" diff --git a/src/move/visualization/style.py b/src/move/visualization/style.py index d414c2ef..4aa305ab 100644 --- a/src/move/visualization/style.py +++ b/src/move/visualization/style.py @@ -14,7 +14,7 @@ from matplotlib.cm import ColormapRegistry from matplotlib.colors import ListedColormap -DEFAULT_DIVERGING_PALETTE = "RdYlBu" +DEFAULT_DIVERGING_PALETTE = "RdYlBu_r" DEFAULT_QUALITATIVE_PALETTE = "Dark2" DEFAULT_PLOT_STYLE = "ggplot" @@ -23,13 +23,13 @@ def color_cycle(colormap: str) -> ContextManager: """Returns a context manager for using a color cycle in plots. Args: - colormap: Name of qualitative color map. + colormap: Name of palette. Returns: Context manager """ registry: ColormapRegistry = getattr(matplotlib, "colormaps") - colormap = registry[colormap] + colormap = registry[colormap] # type: ignore if not isinstance(colormap, ListedColormap): raise ValueError("Only colormaps that are list of colors supported.") prop_cycle = cycler(color=getattr(colormap, "colors")) diff --git a/tutorial/README.md b/tutorial/README.md index a047b0eb..ab866dd1 100644 --- a/tutorial/README.md +++ b/tutorial/README.md @@ -4,7 +4,7 @@ We have provided a tutorial. In this first tutorial, we inspect datasets reporting whether 500 fictitious individuals have taken one of 20 imaginary -drugs. We have included a pair of pretend omics datasets, with measurements +drugs. We have included a pair of simulated omics datasets, with measurements for each sample (individual). All these measurements were generated randomly, but we have added 200 associations between different pairs of drugs and omics features. Let us find them with MOVE! @@ -146,10 +146,13 @@ reconstructing our input data and generating an informative latent space. Run: >>> move-dl data=random_small task=random_small__latent ``` -:arrow_up: This command will create four types of plot: +:arrow_up: This command will create four types of plot in the +`results/latent_space` folder: -- Loss curve shows the overall loss, KLD term, binary cross-entropy term, and -sum of squared errors term over number of training epochs. +- Loss curve shows the overall loss and each of its three components: + Kullback-Leibler divergence (KLD) term, cross-entropy term (categorical + data), and sum of squared errors term (continuous data) over number of + training epochs. - Reconstructions metrics boxplot shows a score (accuracy or cosine similarity for categorical and continuous datasets, respectively) per reconstructed dataset. @@ -159,7 +162,7 @@ using TSNE (or another user-defined algorithm, e.g., UMAP). - Feature importance swarmplot displays the impact perturbing a feature has on the latent space. -Additionally, TSV files corresponding to each plot will be generated. These can +Additionally, CSV files corresponding to each plot will be generated. These can be used, for example, to re-create the plots manually. #### Identifying associations @@ -171,9 +174,13 @@ and the omics features. Run: >>> move-dl data=random_small task=random_small__id_assoc_ttest ``` -:arrow_up: This command will create a `results_sig_assoc.tsv` file, listing -each pair of associated features and the corresponding median p-value for such -association. There should be ~120 associations found. +:arrow_up: This command will create an `associations.csv` file in +`results/associations`, listing each pair of perturbed and target features +with the probability of association, Bayes factor (`bayes_k`), FDR, and whether +the pair is predicted to be significant. + +:warning: The t-test method has not been reimplemented in MOVE 2.0, so this +config currently runs the Bayesian approach as well (see below). :warning: Note that the value after `task=` matches the name of our configuration file. We can create multiple configuration files (for example, diff --git a/tutorial/config/experiment/random_small__tune_reconstruction.yaml b/tutorial/config/experiment/random_small__tune_reconstruction.yaml index d83938dd..77d8aa58 100644 --- a/tutorial/config/experiment/random_small__tune_reconstruction.yaml +++ b/tutorial/config/experiment/random_small__tune_reconstruction.yaml @@ -17,5 +17,5 @@ hydra: sweeper: params: task.batch_size: 10, 50 - task.model.num_hidden: "[500],[1000]" - task.training_loop.num_epochs: 40, 60, 100 + task.model_config.num_hidden: "[500],[1000]" + task.training_loop_config.max_epochs: 40, 60, 100 diff --git a/tutorial/config/experiment/random_small__tune_stability.yaml b/tutorial/config/experiment/random_small__tune_stability.yaml index 62e87610..696c6b93 100644 --- a/tutorial/config/experiment/random_small__tune_stability.yaml +++ b/tutorial/config/experiment/random_small__tune_stability.yaml @@ -22,5 +22,5 @@ hydra: sweeper: params: task.batch_size: 10, 50 - task.model.num_hidden: "[500],[1000]" - task.training_loop.num_epochs: 40, 60, 100 + task.model_config.num_hidden: "[500],[1000]" + task.training_loop_config.max_epochs: 40, 60, 100 diff --git a/tutorial/config/task/random_small__id_assoc_bayes.yaml b/tutorial/config/task/random_small__id_assoc_bayes.yaml index 05661ec9..c3d37a7e 100644 --- a/tutorial/config/task/random_small__id_assoc_bayes.yaml +++ b/tutorial/config/task/random_small__id_assoc_bayes.yaml @@ -6,15 +6,13 @@ batch_size: 10 num_refits: 40 -target_dataset: random.small.drugs -target_value: 1 -save_refits: True +perturbation_config: + target_dataset_name: random.small.drugs + target_value: 1 -model: +model_config: num_hidden: - 1000 - num_latent: 150 -training_loop: - lr: 1e-4 - num_epochs: 40 +training_loop_config: + max_epochs: 40 diff --git a/tutorial/config/task/random_small__id_assoc_ttest.yaml b/tutorial/config/task/random_small__id_assoc_ttest.yaml index 6e8a92ec..6d570732 100644 --- a/tutorial/config/task/random_small__id_assoc_ttest.yaml +++ b/tutorial/config/task/random_small__id_assoc_ttest.yaml @@ -2,18 +2,17 @@ defaults: - identify_associations_ttest -batch_size: 10 # number of samples per batch in training loop +batch_size: 20 # number of samples per batch in training loop num_refits: 10 # number of times to refit (retrain) model -target_dataset: random.small.drugs # dataset to perturb -target_value: 1 # value to change to -save_refits: True # whether to save refits to interim folder +perturbation_config: + target_dataset_name: random.small.drugs # dataset to perturb + target_value: 1 # value to change to -model: # model configuration - num_hidden: # list of units in each hidden layer of the VAE encoder/decoder +model_config: # model configuration + num_hidden: # list of units in each hidden layer of the VAE encoder/decoder - 1000 -training_loop: # training loop configuration - lr: 1e-4 # learning rate - num_epochs: 40 # number of epochs +training_loop_config: # training loop configuration + max_epochs: 40 # number of epochs diff --git a/tutorial/config/task/random_small__latent.yaml b/tutorial/config/task/random_small__latent.yaml index 76552e14..b87f51df 100644 --- a/tutorial/config/task/random_small__latent.yaml +++ b/tutorial/config/task/random_small__latent.yaml @@ -1,18 +1,32 @@ defaults: - - analyze_latent + - task_latent_space + - model_config: vae + - training_loop_config/optimizer_config: optim_adam + - training_loop_config/lr_scheduler_config: null + - override reducer_config: tsne -batch_size: 10 - -feature_names: +features_to_plot: - drugs_20 - metagenomics_174 - proteomics_195 -model: +compute_accuracy_metrics: true +compute_feature_importance: true + +model_config: num_hidden: - 1000 num_latent: 150 + kl_weight: 1e-4 + dropout_rate: 0.1 + +batch_size: 10 + +training_loop_config: + max_epochs: 40 + log_grad: false -training_loop: - lr: 1e-4 - num_epochs: 40 + # change type of optimizer above + optimizer_config: + lr: 1e-4 + weight_decay: 0 \ No newline at end of file diff --git a/tutorial/data/changes.continuous.txt b/tutorial/data/changes.continuous.txt new file mode 100755 index 00000000..01216cb9 --- /dev/null +++ b/tutorial/data/changes.continuous.txt @@ -0,0 +1,2315 @@ +feature_a_id feature_b_id feature_a_name feature_b_name Correlation +144 137 metagenomics_45 metagenomics_38 0.9984881263682859 +129 74 metagenomics_30 proteomics_75 0.9978774288618397 +57 23 proteomics_58 proteomics_24 0.997104995657567 +131 4 metagenomics_32 proteomics_5 -0.9965623915937531 +98 42 proteomics_99 proteomics_43 -0.9964084671116128 +143 61 metagenomics_44 proteomics_62 -0.9915507263066077 +120 89 metagenomics_21 proteomics_90 -0.9783591335256043 +138 50 metagenomics_39 proteomics_51 0.9695190427738284 +137 125 metagenomics_38 metagenomics_26 0.9686508203683579 +144 125 metagenomics_45 metagenomics_26 0.9672638829493097 +107 64 metagenomics_8 proteomics_65 -0.9575365503289115 +31 29 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