Rename targets to align with labels (#48)

Co-authored-by: Lily Wang <[email protected]>

CHANGELOG.md

@@ -37,7 +37,7 @@ The rules for this file:
 
 ### Changed
 <!-- Changes in existing functionality -->
-- Major refactor to move to using Arrow databases (PR #45)
+- Major refactor to move to using Arrow databases (PR #45, PR #48)
 
 ## v0.2.3
 

examples/train-multi-objective-gnn/train-gnn-notebook.ipynb

@@ -906,7 +906,7 @@
    "source": [
     "from openff.nagl.config.data import DatasetConfig, DataConfig\n",
     "from openff.nagl.training.metrics import RMSEMetric\n",
-    "from openff.nagl.training.loss import ReadoutTarget, MultipleDipoleTarget, ESPTarget\n",
+    "from openff.nagl.training.loss import ReadoutTarget, MultipleDipoleTarget, MultipleESPTarget\n",
     "\n",
     "\n",
     "am1_charge_rmse_target = ReadoutTarget(\n",
@@ -935,7 +935,7 @@
     "    weight=1.0\n",
     ")\n",
     "\n",
-    "am1bcc_esp_target = ESPTarget(\n",
+    "am1bcc_esp_target = MultipleESPTarget(\n",
     "    metric=RMSEMetric(),\n",
     "    target_label=\"esps\", # column to use from input data as reference target\n",
     "    charge_label=\"predicted-am1bcc-charges\", # readout charge value to calculate ESPs with\n",

openff/nagl/tests/data/example_training_config.yaml

@@ -58,15 +58,15 @@ data:
       - example-data-labelled-unfeaturized-short
     batch_size: 5
     targets:
-      - name: esp
+      - name: multiple_esps
         metric:
           name: mse
         target_label: am1bcc_esps
         charge_label: am1bcc_charges
         inverse_distance_matrix_column: esp_grid_inverse_distances
         esp_length_column: esp_lengths
         n_esp_column: n_conformers
-      - name: multi_dipole
+      - name: multiple_dipoles
         metric:
           name: mae
         target_label: am1bcc_dipoles

openff/nagl/tests/data/example_training_config_lazy.yaml

@@ -60,15 +60,15 @@ data:
       - example-data-labelled-unfeaturized-short
     batch_size: 5
     targets:
-      - name: esp
+      - name: multiple_esps
         metric:
           name: mse
         target_label: am1bcc_esps
         charge_label: am1bcc_charges
         inverse_distance_matrix_column: esp_grid_inverse_distances
         esp_length_column: esp_lengths
         n_esp_column: n_conformers
-      - name: multi_dipole
+      - name: multiple_dipoles
         metric:
           name: mae
         target_label: am1bcc_dipoles

openff/nagl/tests/training/test_loss.py

@@ -6,7 +6,7 @@
     SingleDipoleTarget,
     HeavyAtomReadoutTarget,
     ReadoutTarget,
-    ESPTarget
+    MultipleESPTarget
 )
 
 class TestReadoutTarget:
@@ -154,7 +154,7 @@ def test_single_molecule(self, dgl_methane):
         assert torch.isclose(loss, torch.tensor([222.5]))
 
 
-class TestESPTarget:
+class TestMultipleESPTarget:
     def test_single_molecule(self, dgl_methane):
         predictions = {
             "am1bcc_charges": torch.tensor([[1.0, 2.0, 3.0, 4.0, 5.0]]),
@@ -181,7 +181,7 @@ def test_single_molecule(self, dgl_methane):
             "n_conformers": n_conformers,
         }
 
-        target = ESPTarget(
+        target = MultipleESPTarget(
             metric="mae",
             charge_label="am1bcc_charges",
             target_label="am1bcc_esps",

openff/nagl/training/loss.py

@@ -331,8 +331,7 @@ def evaluate_target(
 
 class MultipleDipoleTarget(_BaseTarget):
     """A target that is evaluated on the dipole of a molecule."""
-    # name: typing.ClassVar[str] = "multi_dipole"
-    name: typing.Literal["multi_dipole"] = "multi_dipole"
+    name: typing.Literal["multiple_dipoles"] = "multiple_dipoles"
 
     charge_label: str
     conformation_column: str
@@ -444,10 +443,9 @@ def report_artifact(
         return report_path
 
 
-class ESPTarget(_BaseTarget):
+class MultipleESPTarget(_BaseTarget):
     """A target that is evaluated on the electrostatic potential of a molecule."""
-    # name: typing.ClassVar[str] = "esp"
-    name: typing.Literal["esp"] = "esp"
+    name: typing.Literal["multiple_esps"] = "multiple_esps"
 
     charge_label: str
     inverse_distance_matrix_column: str
@@ -592,5 +590,5 @@ def report_artifact(
     ReadoutTarget,
     HeavyAtomReadoutTarget,
     SingleDipoleTarget,
-    ESPTarget,
+    MultipleESPTarget,
 ]