Updated loss and eval metrics (#896)

* add density metrics * update trainer & loss * interleave atoms in loss * fix call to keys * add rmse to evaluation metrics * fix linting. * updated loss module with tests * more tests and updated eval names * failing test update * renaming norm loss p2 -> l2 * minor changes based on comments * added inline comment --------- Co-authored-by: lbluque <[email protected]> Co-authored-by: Xiang Fu <[email protected]>
FAIR-Chem · Oct 30, 2024 · fbec2d3 · fbec2d3
1 parent a2a53ee
commit fbec2d3
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diff --git a/src/fairchem/core/common/registry.py b/src/fairchem/core/common/registry.py
@@ -61,6 +61,7 @@ class Registry:
         # Mappings to respective classes.
         "task_name_mapping": {},
         "dataset_name_mapping": {},
+        "loss_name_mapping": {},
         "model_name_mapping": {},
         "logger_name_mapping": {},
         "trainer_name_mapping": {},
@@ -109,6 +110,35 @@ def wrap(func: Callable[..., R]) -> Callable[..., R]:
 
         return wrap
 
+    @classmethod
+    def register_loss(cls, name):
+        r"""Register a loss to registry with key 'name'
+
+        Args:
+            name: Key with which the loss will be registered.
+
+        Usage::
+
+            from fairchem.core.common.registry import registry
+            from torch import nn
+
+            @registry.register_loss("mae")
+            class MAELoss(nn.Module):
+                ...
+
+        """
+
+        def wrap(func):
+            from torch import nn
+
+            assert issubclass(
+                func, nn.Module
+            ), "All loss must inherit torch.nn.Module class"
+            cls.mapping["loss_name_mapping"][name] = func
+            return func
+
+        return wrap
+
     @classmethod
     def register_model(cls, name: str):
         r"""Register a model to registry with key 'name'
@@ -255,6 +285,10 @@ def get_task_class(cls, name: str):
     def get_dataset_class(cls, name: str):
         return cls.get_class(name, "dataset_name_mapping")
 
+    @classmethod
+    def get_loss_class(cls, name):
+        return cls.get_class(name, "loss_name_mapping")
+
     @classmethod
     def get_model_class(cls, name: str):
         return cls.get_class(name, "model_name_mapping")

diff --git a/src/fairchem/core/common/utils.py b/src/fairchem/core/common/utils.py
@@ -43,7 +43,6 @@
 
 import fairchem.core
 from fairchem.core.common.registry import registry
-from fairchem.core.modules.loss import AtomwiseL2Loss, L2MAELoss
 
 if TYPE_CHECKING:
     from collections.abc import Mapping
@@ -1433,21 +1432,6 @@ def update_config(base_config):
     return config
 
 
-def get_loss_module(loss_name):
-    if loss_name in ["l1", "mae"]:
-        loss_fn = nn.L1Loss()
-    elif loss_name == "mse":
-        loss_fn = nn.MSELoss()
-    elif loss_name == "l2mae":
-        loss_fn = L2MAELoss()
-    elif loss_name == "atomwisel2":
-        loss_fn = AtomwiseL2Loss()
-    else:
-        raise NotImplementedError(f"Unknown loss function name: {loss_name}")
-
-    return loss_fn
-
-
 def load_model_and_weights_from_checkpoint(checkpoint_path: str) -> nn.Module:
     if not os.path.isfile(checkpoint_path):
         raise FileNotFoundError(

diff --git a/src/fairchem/core/modules/evaluator.py b/src/fairchem/core/modules/evaluator.py
@@ -7,7 +7,8 @@
 
 from __future__ import annotations
 
-from typing import TYPE_CHECKING, ClassVar
+from functools import wraps
+from typing import TYPE_CHECKING, Callable, ClassVar
 
 import numpy as np
 import torch
@@ -34,7 +35,7 @@
 with the relevant metrics computed.
 """
 
-NONE = slice(None)
+NONE_SLICE = slice(None)
 
 
 class Evaluator:
@@ -88,10 +89,9 @@ def eval(
         self,
         prediction: dict[str, torch.Tensor],
         target: dict[str, torch.Tensor],
-        prev_metrics=None,
+        prev_metrics: dict | None = None,
     ):
-        if prev_metrics is None:
-            prev_metrics = {}
+        prev_metrics = prev_metrics or {}
         metrics = prev_metrics
 
         for target_property in self.target_metrics:
@@ -130,18 +130,98 @@ def update(self, key, stat, metrics):
         return metrics
 
 
+def metrics_dict(metric_fun: Callable) -> Callable:
+    """Wrap up the return of a metrics function"""
+
+    @wraps(metric_fun)
+    def wrapped_metrics(
+        prediction: dict[str, torch.Tensor],
+        target: dict[str, torch.Tensor],
+        key: Hashable = None,
+        **kwargs,
+    ) -> dict[str, torch.Tensor]:
+        error = metric_fun(prediction, target, key, **kwargs)
+        return {
+            "metric": torch.mean(error).item(),
+            "total": torch.sum(error).item(),
+            "numel": error.numel(),
+        }
+
+    return wrapped_metrics
+
+
+@metrics_dict
+def cosine_similarity(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+):
+    # cast to float 32 to avoid 0/nan issues in fp16
+    # https://github.com/pytorch/pytorch/issues/69512
+    return torch.cosine_similarity(prediction[key].float(), target[key].float())
+
+
+@metrics_dict
+def mae(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+) -> torch.Tensor:
+    return torch.abs(target[key] - prediction[key])
+
+
+@metrics_dict
+def mse(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+) -> torch.Tensor:
+    return (target[key] - prediction[key]) ** 2
+
+
+@metrics_dict
+def per_atom_mae(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+) -> torch.Tensor:
+    return torch.abs(target[key] - prediction[key]) / target["natoms"].unsqueeze(1)
+
+
+@metrics_dict
+def per_atom_mse(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+) -> torch.Tensor:
+    return ((target[key] - prediction[key]) / target["natoms"].unsqueeze(1)) ** 2
+
+
+@metrics_dict
+def magnitude_error(
+    prediction: dict[str, torch.Tensor],
+    target: dict[str, torch.Tensor],
+    key: Hashable = NONE_SLICE,
+    p: int = 2,
+) -> torch.Tensor:
+    assert prediction[key].shape[1] > 1
+    return torch.abs(
+        torch.norm(prediction[key], p=p, dim=-1) - torch.norm(target[key], p=p, dim=-1)
+    )
+
+
 def forcesx_mae(
     prediction: dict[str, torch.Tensor],
     target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
+    key: Hashable = NONE_SLICE,
 ):
     return mae(prediction["forces"][:, 0], target["forces"][:, 0])
 
 
 def forcesx_mse(
     prediction: dict[str, torch.Tensor],
     target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
+    key: Hashable = NONE_SLICE,
 ):
     return mse(prediction["forces"][:, 0], target["forces"][:, 0])
 
@@ -289,57 +369,12 @@ def min_diff(
     return np.matmul(fractional, cell)
 
 
-def cosine_similarity(
+def rmse(
     prediction: dict[str, torch.Tensor],
     target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
-):
-    # cast to float 32 to avoid 0/nan issues in fp16
-    # https://github.com/pytorch/pytorch/issues/69512
-    error = torch.cosine_similarity(prediction[key].float(), target[key].float())
-    return {
-        "metric": torch.mean(error).item(),
-        "total": torch.sum(error).item(),
-        "numel": error.numel(),
-    }
-
-
-def mae(
-    prediction: dict[str, torch.Tensor],
-    target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
-) -> dict[str, float | int]:
-    error = torch.abs(target[key] - prediction[key])
-    return {
-        "metric": torch.mean(error).item(),
-        "total": torch.sum(error).item(),
-        "numel": error.numel(),
-    }
-
-
-def mse(
-    prediction: dict[str, torch.Tensor],
-    target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
-) -> dict[str, float | int]:
-    error = (target[key] - prediction[key]) ** 2
-    return {
-        "metric": torch.mean(error).item(),
-        "total": torch.sum(error).item(),
-        "numel": error.numel(),
-    }
-
-
-def magnitude_error(
-    prediction: dict[str, torch.Tensor],
-    target: dict[str, torch.Tensor],
-    key: Hashable = NONE,
-    p: int = 2,
+    key: Hashable = None,
 ) -> dict[str, float | int]:
-    assert prediction[key].shape[1] > 1
-    error = torch.abs(
-        torch.norm(prediction[key], p=p, dim=-1) - torch.norm(target[key], p=p, dim=-1)
-    )
+    error = torch.sqrt(((target[key] - prediction[key]) ** 2).sum(dim=-1))
     return {
         "metric": torch.mean(error).item(),
         "total": torch.sum(error).item(),