add mulg1 message

iProzd · Dec 20, 2024 · a3acd36 · a3acd36
1 parent a5ec73f
commit a3acd36
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Showing 5 changed files with 48 additions and 0 deletions.
diff --git a/deepmd/dpmodel/descriptor/dpa2.py b/deepmd/dpmodel/descriptor/dpa2.py
@@ -239,6 +239,7 @@ def __init__(
         update_g1_has_ar: bool = False,
         update_g2_has_arra: bool = False,
         compress_a: bool = False,
+        g1_bi_message: bool = False,
     ) -> None:
         r"""The constructor for the RepformerArgs class which defines the parameters of the repformer block in DPA2 descriptor.
 
@@ -369,6 +370,7 @@ def __init__(
         self.pipeline_update = pipeline_update
         self.g1_mess_mulmlp = g1_mess_mulmlp
         self.compress_a = compress_a
+        self.g1_bi_message = g1_bi_message
 
     def __getitem__(self, key):
         if hasattr(self, key):

diff --git a/deepmd/pt/model/descriptor/dpa2.py b/deepmd/pt/model/descriptor/dpa2.py
@@ -264,6 +264,7 @@ def init_subclass_params(sub_data, sub_class):
             update_g1_has_ar=self.repformer_args.update_g1_has_ar,
             update_g2_has_arra=self.repformer_args.update_g2_has_arra,
             compress_a=self.repformer_args.compress_a,
+            g1_bi_message=self.repformer_args.g1_bi_message,
             seed=child_seed(seed, 1),
         )
         self.no_repinit = self.repformer_args.no_repinit

diff --git a/deepmd/pt/model/descriptor/repformer_layer.py b/deepmd/pt/model/descriptor/repformer_layer.py
@@ -488,6 +488,7 @@ def __init__(
         update_g1_has_ar: bool = False,
         update_g2_has_arra: bool = False,
         compress_a: bool = False,
+        g1_bi_message: bool = False,
         seed: Optional[Union[int, list[int]]] = None,
     ) -> None:
         super().__init__()
@@ -552,6 +553,7 @@ def __init__(
         self.update_g1_has_ar = update_g1_has_ar
         self.update_g2_has_arra = update_g2_has_arra
         self.compress_a = compress_a
+        self.g1_bi_message = g1_bi_message
         self.prec = PRECISION_DICT[precision]
         self.g1_layernorm = None
         self.g2_layernorm = None
@@ -680,6 +682,17 @@ def __init__(
                 )  # need act # send
             else:
                 self.g1_edge_linear_send = None
+
+            if self.g1_bi_message:
+                self.g1_edge_linear_receive_head2 = MLPLayer(
+                    self.edge_info_dim,
+                    g1_dim,
+                    precision=precision,
+                    seed=child_seed(seed, 22),
+                )  # need act # receive 2
+            else:
+                self.g1_edge_linear_receive_head2 = None
+
             if self.update_style == "res_residual":
                 self.g1_residual.append(
                     get_residual(
@@ -700,6 +713,16 @@ def __init__(
                             seed=child_seed(seed, 21),
                         )
                     )
+                if self.g1_bi_message:
+                    self.g1_residual.append(
+                        get_residual(
+                            g1_dim,
+                            self.update_residual,
+                            self.update_residual_init,
+                            precision=precision,
+                            seed=child_seed(seed, 23),
+                        )
+                    )
 
         # angle for g1
         if self.has_angle and self.update_g1_has_ar:
@@ -1241,6 +1264,19 @@ def forward(
             g1_edge_info = g1_edge_info * sw.unsqueeze(-1)
             g1_edge_update = torch.sum(g1_edge_info, dim=-2) / self.nnei
             g1_update.append(g1_edge_update)
+
+            if self.g1_bi_message:
+                # reveive multihead
+                assert self.g1_edge_linear_receive_head2 is not None
+                g1_edge_info_reveive2 = self.act(
+                    self.g1_edge_linear_receive_head2(edge_info)
+                )
+                g1_edge_info_reveive2 = g1_edge_info_reveive2 * sw.unsqueeze(-1)
+                g1_edge_update_reveive2 = (
+                    torch.sum(g1_edge_info_reveive2, dim=-2) / self.nnei
+                )
+                g1_update.append(g1_edge_update_reveive2)
+
             if self.update_g1_bidirect:
                 # send message
                 assert self.g1_edge_linear_send is not None

diff --git a/deepmd/pt/model/descriptor/repformers.py b/deepmd/pt/model/descriptor/repformers.py
@@ -138,6 +138,7 @@ def __init__(
         update_g1_has_ar: bool = False,
         update_g2_has_arra: bool = False,
         compress_a: bool = False,
+        g1_bi_message: bool = False,
     ) -> None:
         r"""
         The repformer descriptor block.
@@ -289,6 +290,7 @@ def __init__(
         self.update_g1_has_ar = update_g1_has_ar
         self.update_g2_has_arra = update_g2_has_arra
         self.compress_a = compress_a
+        self.g1_bi_message = g1_bi_message
         if num_a % 2 != 1:
             raise ValueError(f"{num_a=} must be an odd integer")
         circular_harmonics_order = (num_a - 1) // 2
@@ -396,6 +398,7 @@ def __init__(
                     update_g1_has_ar=self.update_g1_has_ar,
                     update_g2_has_arra=self.update_g2_has_arra,
                     compress_a=self.compress_a,
+                    g1_bi_message=self.g1_bi_message,
                     seed=child_seed(child_seed(seed, 1), ii),
                 )
             )

diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py
@@ -1210,6 +1210,12 @@ def dpa2_repformer_args():
             optional=True,
             default=False,
         ),
+        Argument(
+            "g1_bi_message",
+            bool,
+            optional=True,
+            default=False,
+        ),
         Argument(
             "a_dim",
             int,