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Copy file name to clipboardExpand all lines: README.md
+8-3Lines changed: 8 additions & 3 deletions
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@@ -85,7 +85,8 @@ model = Equiformer(
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edge_dim=16, # dimension of edge embedding
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depth=2,
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input_degrees=1,
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num_degrees=3
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num_degrees=3,
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reduce_dim_out=True
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)
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atoms = torch.randint(0, 28, (2, 32))
@@ -94,6 +95,7 @@ coors = torch.randn(2, 32, 3)
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mask = torch.ones(2, 32).bool()
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out = model(atoms, coors, mask, edges= bonds)
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out.type0 # (2, 32)
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out.type1 # (2, 32, 3)
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```
@@ -111,7 +113,7 @@ model = Equiformer(
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dim_head=64,
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num_degrees=2,
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valid_radius=10,
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reversible=True,
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reduce_dim_out=True,
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attend_sparse_neighbors=True, # this must be set to true, in which case it will assert that you pass in the adjacency matrix
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num_neighbors=0, # if you set this to 0, it will only consider the connected neighbors as defined by the adjacency matrix. but if you set a value greater than 0, it will continue to fetch the closest points up to this many, excluding the ones already specified by the adjacency matrix
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num_adj_degrees_embed=2, # this will derive the second degree connections and embed it correctly
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