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Added vector output from skew-symmetric tensor #301

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Added vector output from skew-symmetric tensor #301

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42e757d
Added vector output from skew-symmetric tensor
Mar 2, 2024
6925fc0
Added vector output option and added equivariance test
Mar 7, 2024
66521a4
Update test_equivariance.py
guillemsimeon Apr 19, 2024
433d59c
Update utils.py
guillemsimeon Apr 19, 2024
56acf75
Update model.py
guillemsimeon Apr 19, 2024
060cc09
Update tensornet.py
guillemsimeon Apr 19, 2024
b26f45b
Update train.py
guillemsimeon Apr 19, 2024
d47493a
Update test_equivariance.py
guillemsimeon Apr 19, 2024
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9 changes: 8 additions & 1 deletion torchmdnet/models/tensornet.py
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Expand Up @@ -48,6 +48,10 @@ def vector_to_symtensor(vector):
S = 0.5 * (tensor + tensor.transpose(-2, -1)) - I
return S

def skewtensor_to_vector(tensor):
'''Converts a skew-symmetric tensor to a vector.'''
return torch.stack((tensor[:, :, 1, 2], tensor[:, :, 2, 0], tensor[:, :, 0, 1]), dim=-1)


def decompose_tensor(tensor):
"""Full tensor decomposition into irreducible components."""
Expand Down Expand Up @@ -265,10 +269,13 @@ def forward(
x = torch.cat((tensor_norm(I), tensor_norm(A), tensor_norm(S)), dim=-1)
x = self.out_norm(x)
x = self.act(self.linear((x)))
v = skewtensor_to_vector(A)
v = v.transpose(1, 2)
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# # Remove the extra atom
if self.static_shapes:
x = x[:-1]
return x, None, z, pos, batch
v = v[:-1]
return x, v, z, pos, batch
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class TensorEmbedding(nn.Module):
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