Parity inference task

docs/source/inference.rst

@@ -0,0 +1,62 @@
+Inference
+=========
+
+"Inference" can be a bit of an overloaded term, and this page is broken down into different possible
+downstream use cases for trained models.
+
+Parity plots and model evaluations
+----------------------------------
+
+The simplest/most straightforward thing to check the performance of a model is to look beyond reduced metrics; i.e. anything that
+has been averaged over batches, epochs, etc. Parity plots help verify linear relationships between predictions and ground truths
+by simply iterating over the evaluation subset of data, averaging.
+
+The ``ParityInferenceTask`` helps perform this task by using the PyTorch Lightning ``predict`` pipelines. With a pre-trained
+``matsciml`` task checkpoint, you simply need to run the following:
+
+.. codeblock:: python
+
+    import pytorch_lightning as pl
+
+    from matsciml.models.inference import ParityInferenceTask
+    from matsciml.lightning import MatSciMLDataModule
+
+    # configure data module the way that you need to
+    dm = MatSciMLDataModule(
+        dataset="NameofDataset",
+        pred_split="/path/to/lmdb/split",
+        batch_size=64   # this is just to amoritize model calls
+    )
+    task = ParityInferenceTask.from_pretrained_checkpoint("/path/to/checkpoint")
+
+    trainer = pl.Trainer()   # optionally, configure logger/limit_predict_batches
+    trainer.predict(task, datamodule=dm)
+
+
+The default ``Trainer`` settings will create a ``lightning_logs`` directory, followed by an experiment
+number. Within it, once your inference run completes, there will be a ``inference_data.json`` that you
+can then load in. The data is sorted by the name of the target (e.g. ``energy``, ``bandgap``), under
+these keys, ``predictions`` and ``targets``. Note that ``pred_split`` does not necessarily have to be
+a completely different hold out: you can pass your training LMDB path if you wish to double check the
+performance of your model after training, or you can use it with unseen samples.
+
+.. note::
+
+    For developers, this is handled by the ``matsciml.models.inference.ParityData`` class. This is
+    mainly to standardize the output and provide a means to serialize the data as JSON.
+
+
+
+.. autoclass:: matsciml.models.inference.ParityInferenceTask
+   :members:
+
+
+
+Performing molecular dynamics simulations
+-----------------------------------------
+
+Currently, the main method of interfacing with dynamical simulations is through the ``ase`` package.
+Documentation for this is ongoing, but examples can be found under ``examples/interfaces``.
+
+.. autoclass:: matsciml.interfaces.ase.MatSciMLCalculator
+    :members:

matsciml/lightning/data_utils.py

@@ -104,14 +104,15 @@ def __init__(
         num_workers: int = 0,
         val_split: str | Path | float | None = 0.0,
         test_split: str | Path | float | None = 0.0,
+        pred_split: str | Path | None = None,
         seed: int | None = None,
         dset_kwargs: dict[str, Any] | None = None,
         persistent_workers: bool | None = None,
     ):
         super().__init__()
         # make sure we have something to work with
         assert any(
-            [i for i in [dataset, train_path, val_split, test_split]],
+            [i for i in [dataset, train_path, val_split, test_split, pred_split]],
         ), "No splits provided to datamodule."
         # if floats are passed to splits, make sure dataset is provided for inference
         if any([isinstance(i, float) for i in [val_split, test_split]]):
@@ -122,7 +123,7 @@ def __init__(
             assert any(
                 [
                     isinstance(p, (str, Path))
-                    for p in [train_path, val_split, test_split]
+                    for p in [train_path, val_split, test_split, pred_split]
                 ],
             ), "Dataset type passed, but no paths to construct with."
         self.dataset = dataset
@@ -248,6 +249,17 @@ def setup(self, stage: str | None = None) -> None:
             if isinstance(split_path, (str, Path)):
                 dset = self._make_dataset(split_path, self.dataset)
                 splits[key] = dset
+        # specialty case for 'inference' or prediction runs
+        if isinstance(self.hparams.pred_split, (str, Path)):
+            pred_split_path = self.hparams.pred_split
+            if isinstance(pred_split_path, str):
+                pred_split_path = Path(pred_split_path)
+            if not pred_split_path.exists():
+                raise FileNotFoundError(
+                    f"Prediction split provided, but not found: {pred_split_path}"
+                )
+            dset = self._make_dataset(pred_split_path, self.dataset)
+            splits["pred"] = dset
         # the last case assumes only the dataset is passed, we will treat it as train
         if len(splits) == 0:
             splits["train"] = self.dataset
@@ -268,8 +280,12 @@ def predict_dataloader(self):
         """
         Predict behavior just assumes the whole dataset is used for inference.
         """
+        if "pred" in self.splits:
+            target = self.splits["pred"]
+        else:
+            target = self.dataset
         return DataLoader(
-            self.dataset,
+            target,
             batch_size=self.hparams.batch_size,
             num_workers=self.hparams.num_workers,
             collate_fn=self.dataset.collate_fn,

matsciml/models/inference.py

@@ -1,30 +1,114 @@
 from __future__ import annotations
 
+import json
 from abc import ABC, abstractmethod
 from pathlib import Path
-from typing import Any, Union
+from typing import Any
+from logging import getLogger
 
 import pytorch_lightning as pl
 import torch
 from torch import nn
 
 from matsciml.common.registry import registry
 from matsciml.common.types import BatchDict, DataDict
+from matsciml.models.base import BaseTaskModule, MultiTaskLitModule
+
+
+class ParityData:
+    def __init__(self, name: str) -> None:
+        """
+        Class to help accumulate inference results.
+
+        This class should be created per target, and uses property
+        setters to accumulate target and prediction tensors,
+        and at the final step, aggregate them all into a single
+        tensor and with the `to_json` method, produce serializable
+        data.
+
+        Parameters
+        ----------
+        name : str
+            Name of the target property being tracked.
+        """
+        super().__init__()
+        self.name = name
+        self.logger = getLogger(f"matsciml.inference.{name}-parity")
+
+    @property
+    def ndim(self) -> int:
+        if not hasattr(self, "_targets"):
+            raise RuntimeError("No data set to accumulator yet.")
+        sample = self._targets[0]
+        if isinstance(sample, torch.Tensor):
+            return sample.ndim
+        else:
+            return 0
+
+    @property
+    def targets(self) -> torch.Tensor:
+        return torch.vstack(self._targets)
+
+    @targets.setter
+    def targets(self, values: torch.Tensor) -> None:
+        if not hasattr(self, "_targets"):
+            self._targets = []
+        if isinstance(values, torch.Tensor):
+            # remove errenous "empty" dimensions
+            values.squeeze_()
+        self._targets.append(values)
+
+    @property
+    def predictions(self) -> torch.Tensor:
+        return torch.vstack(self._targets)
+
+    @predictions.setter
+    def predictions(self, values: torch.Tensor) -> None:
+        if not hasattr(self, "_predictions"):
+            self._predictions = []
+        if isinstance(values, torch.Tensor):
+            values.squeeze_()
+        self._predictions.append(values)
+
+    def to_json(self) -> dict[str, list]:
+        return_dict = {}
+        targets = self.targets.cpu()
+        predictions = self.predictions.cpu()
+        # do some preliminary checks to the data
+        if targets.ndim != predictions.ndim:
+            self.logger.warning(
+                "Target/prediction dimensionality mismatch\n"
+                f"  Target: {targets.ndim}, predictions: {predictions.ndim}"
+            )
+        if targets.shape != predictions.shape:
+            self.logger.warning(
+                "Target/prediction shape mismatch\n"
+                f"  Target: {targets.shape}, predictions: {predictions.shape}."
+            )
+        return_dict["predictions"] = predictions.tolist()
+        return_dict["targets"] = targets.tolist()
+        return_dict["name"] = self.name
+        return return_dict
 
 
 class BaseInferenceTask(ABC, pl.LightningModule):
     def __init__(self, pretrained_model: nn.Module, *args, **kwargs):
         super().__init__()
         self.model = pretrained_model
 
+    def training_step(self, *args, **kwargs) -> None:
+        """Overrides Lightning method to prevent task being used for training."""
+        raise NotImplementedError(
+            f"{self.__class__.__name__} is not intended for training."
+        )
+
     @abstractmethod
     def predict_step(
         self,
         batch: BatchDict,
         batch_idx: int,
         dataloader_idx: int = 0,
-    ) -> Any:
-        ...
+    ) -> Any: ...
 
     @classmethod
     def from_pretrained_checkpoint(
@@ -58,7 +142,7 @@ def from_pretrained_checkpoint(
             task_ckpt_path = Path(task_ckpt_path)
         assert (
             task_ckpt_path.exists()
-        ), f"Encoder checkpoint filepath specified but does not exist."
+        ), "Encoder checkpoint filepath specified but does not exist."
         ckpt = torch.load(task_ckpt_path)
         select_kwargs = {}
         for key in ["encoder_class", "encoder_kwargs"]:
@@ -117,3 +201,95 @@ def predict_step(
         for key in ["targets", "symmetry"]:
             return_dict[key] = batch.get(key)
         return return_dict
+
+
+@registry.register_task("ParityInferenceTask")
+class ParityInferenceTask(BaseInferenceTask):
+    def __init__(self, pretrained_model: BaseTaskModule):
+        """
+        Use a pretrained model to produce pair-plot data, i.e. predicted vs.
+        ground truth.
+
+        Example usage
+        -------------
+        The intended usage is to load a pretrained model, define a data module
+        that points to some data to perform predictions with, then call Lightning
+        Trainer's ``predict`` method.
+
+        >>> task = ParityInferenceTask.from_pretrained_checkpoint(...)
+        >>> dm = MatSciMLDataModule("DatasetName", pred_path=...)
+        >>> trainer = pl.Trainer()
+        >>> trainer.predict(task, datamodule=dm)
+
+        Parameters
+        ----------
+        pretrained_model : BaseTaskModule
+            An instance of a subclass of ``BaseTaskModule``, e.g. a
+            ``ForceRegressionTask`` object.
+
+        Raises
+        ------
+        NotImplementedError
+            Currently, multitask modules are not yet supported.
+        """
+        if isinstance(pretrained_model, MultiTaskLitModule):
+            raise NotImplementedError(
+                "ParityInferenceTask currently only supports single task modules."
+            )
+        assert hasattr(pretrained_model, "predict") and callable(
+            pretrained_model.predict
+        ), "Model passed does not have a `predict` method; is it a `matsciml` task?"
+        super().__init__(pretrained_model)
+        self.common_keys = set()
+        self.accumulators = {}
+
+    def forward(self, batch: BatchDict) -> dict[str, float | torch.Tensor]:
+        """
+        Forward call for the inference task. This wraps the underlying
+        ``matsciml`` task module's ``predict`` function to ensure that
+        normalization is 'reversed', i.e. predictions are reported in
+        the original unit space.
+
+        Parameters
+        ----------
+        batch : BatchDict
+            Batch of samples to process.
+
+        Returns
+        -------
+        dict[str, float | torch.Tensor]
+            Prediction output, which should correspond to a key/tensor
+            mapping of output head/task name, and the associated outputs.
+        """
+        preds = self.model.predict(batch)
+        return preds
+
+    def on_predict_start(self) -> None:
+        """Verify that logging is enabled, as it is needed."""
+        if not self.trainer.log_dir:
+            raise RuntimeError(
+                "ParityInferenceTask requires logging to be enabled; no `log_dir` detected in Trainer."
+            )
+
+    def predict_step(
+        self, batch: BatchDict, batch_idx: int, dataloader_idx: int = 0
+    ) -> None:
+        predictions = self(batch)
+        pred_keys = set(list(predictions.keys()))
+        batch_keys = set(list(batch["targets"].keys()))
+        self.common_keys = pred_keys.intersection(batch_keys)
+        # loop over keys that are mutually available in predictions and data
+        for key in self.common_keys:
+            if key not in self.accumulators:
+                self.accumulators[key] = ParityData(key)
+            acc = self.accumulators[key]
+            acc.targets = batch["targets"][key].detach()
+            acc.predictions = predictions[key].detach()
+
+    def on_predict_epoch_end(self) -> None:
+        """At the end of the dataset, write results to ``<log_dir>/inference_data.json``."""
+        log_dir = Path(self.trainer.log_dir)
+        output_file = log_dir.joinpath("inference_data.json")
+        with open(output_file, "w+") as write_file:
+            data = {key: acc.to_json() for key, acc in self.accumulators.items()}
+            json.dump(data, write_file, indent=2)