able to return loss breakdown

Author: lucidrains

alphafold3_pytorch/alphafold3.py

@@ -34,7 +34,7 @@
     Sequential,
 )
 
-from typing import Literal, Tuple
+from typing import Literal, Tuple, NamedTuple
 
 from alphafold3_pytorch.typing import (
     Float,
@@ -2326,13 +2326,14 @@ def forward(
 
 # main class
 
-LossBreakdown = namedtuple('LossBreakdown', [
-    'distogram',
-    'pae',
-    'pde',
-    'plddt',
-    'resolved'
-])
+class LossBreakdown(NamedTuple):
+    diffusion: Float['']
+    distogram: Float['']
+    pae: Float['']
+    pde: Float['']
+    plddt: Float['']
+    resolved: Float['']
+    confidence: Float['']
 
 class Alphafold3(Module):
     """ Algorithm 1 """
@@ -2561,7 +2562,8 @@ def forward(
         pde_labels: Int['b n n'] | None = None,
         plddt_labels: Int['b n'] | None = None,
         resolved_labels: Int['b n'] | None = None,
-    ) -> Float['b m 3'] | Float['']:
+        return_loss_breakdown = False
+    ) -> Float['b m 3'] | Float[''] | Tuple[Float[''], LossBreakdown]:
 
         w = self.atoms_per_window
 
@@ -2754,4 +2756,17 @@ def forward(
             confidence_loss * self.loss_confidence_weight
         )
 
-        return loss
+        if not return_loss_breakdown:
+            return loss
+
+        loss_breakdown = LossBreakdown(
+            pae = pae_loss,
+            pde = pde_loss,
+            plddt = plddt_loss,
+            resolved = resolved_loss,
+            distogram = distogram_loss,
+            diffusion = diffusion_loss,
+            confidence = confidence_loss
+        )
+
+        return loss, loss_breakdown

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "alphafold3-pytorch"
-version = "0.0.11"
+version = "0.0.12"
 description = "Alphafold 3 - Pytorch"
 authors = [
     { name = "Phil Wang", email = "[email protected]" }

tests/test_af3.py

@@ -380,7 +380,7 @@ def test_alphafold3():
         ),
     )
 
-    loss = alphafold3(
+    loss, breakdown = alphafold3(
         num_recycling_steps = 2,
         atom_inputs = atom_inputs,
         atom_mask = atom_mask,
@@ -395,7 +395,8 @@ def test_alphafold3():
         pae_labels = pae_labels,
         pde_labels = pde_labels,
         plddt_labels = plddt_labels,
-        resolved_labels = resolved_labels
+        resolved_labels = resolved_labels,
+        return_loss_breakdown = True
     )
 
     loss.backward()