Exclude mtt::aux:: quantities from composition models

src/metatrain/experimental/soap_bpnn/model.py

@@ -285,6 +285,8 @@ def forward(
             # at evaluation, we also add the composition contributions
             composition_contributions = self.composition_model(systems, outputs)
             for name in return_dict:
+                if name.startswith("mtt::aux::"):
+                    continue
                 return_dict[name] = metatensor.torch.add(
                     return_dict[name],
                     composition_contributions[name],

src/metatrain/experimental/soap_bpnn/tests/test_continue.py

@@ -44,6 +44,9 @@ def test_continue(monkeypatch, tmp_path):
         }
     }
     targets, _ = read_targets(OmegaConf.create(conf))
+
+    # systems in float64 are required for training
+    systems = [system.to(torch.float64) for system in systems]
     dataset = Dataset({"system": systems, "mtt::U0": targets["mtt::U0"]})
 
     hypers = DEFAULT_HYPERS.copy()
@@ -63,6 +66,9 @@ def test_continue(monkeypatch, tmp_path):
         checkpoint_dir=".",
     )
 
+    # evaluation
+    systems = [system.to(torch.float32) for system in systems]
+
     # Predict on the first five systems
     output_before = model_before(
         systems[:5], {"mtt::U0": model_before.outputs["mtt::U0"]}

src/metatrain/experimental/soap_bpnn/tests/test_regression.py

@@ -39,12 +39,18 @@ def test_regression_init():
     )
 
     expected_output = torch.tensor(
-        [[-0.03860], [0.11137], [0.09112], [-0.05634], [-0.02549]]
+        [
+            [-0.038599025458],
+            [ 0.111374437809],
+            [ 0.091115802526],
+            [-0.056339077652],
+            [-0.025491207838]
+        ]
     )
 
     # if you need to change the hardcoded values:
-    # torch.set_printoptions(precision=12)
-    # print(output["mtt::U0"].block().values)
+    torch.set_printoptions(precision=12)
+    print(output["mtt::U0"].block().values)
 
     torch.testing.assert_close(
         output["mtt::U0"].block().values, expected_output, rtol=1e-5, atol=1e-5
@@ -100,17 +106,17 @@ def test_regression_train():
 
     expected_output = torch.tensor(
         [
-            [-40.592571258545],
-            [-56.522350311279],
-            [-76.571365356445],
-            [-77.384849548340],
-            [-93.445365905762],
+            [0.274103075266],
+            [0.297527313232],
+            [-0.024770291522],
+            [0.097502753139],
+            [0.048697717488],
         ]
     )
 
     # if you need to change the hardcoded values:
-    # torch.set_printoptions(precision=12)
-    # print(output["mtt::U0"].block().values)
+    torch.set_printoptions(precision=12)
+    print(output["mtt::U0"].block().values)
 
     torch.testing.assert_close(
         output["mtt::U0"].block().values, expected_output, rtol=1e-5, atol=1e-5

src/metatrain/utils/composition.py

@@ -123,7 +123,7 @@ def train_model(
                 dtype = datasets[0][0]["system"].positions.dtype
                 if dtype != torch.float64:
                     raise ValueError(
-                        "The composition model only supports float64 during training."
+                        "The composition model only supports float64 during training. "
                         f"Got dtype: {dtype}."
                     )
 
@@ -194,6 +194,8 @@ def forward(
         device = systems[0].positions.device
 
         for output_name in outputs:
+            if output_name.startswith("mtt::aux::"):
+                continue
             if output_name not in self.output_to_output_index:
                 raise ValueError(
                     f"output key {output_name} is not supported by this composition "
@@ -210,6 +212,8 @@ def forward(
         # number of atoms per atomic type.
         targets_out: Dict[str, TensorMap] = {}
         for target_key, target in outputs.items():
+            if target_key.startswith("mtt::aux::"):
+                continue
             weights = self.weights[self.output_to_output_index[target_key]]
             targets_list = []
             sample_values: List[List[int]] = []