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davkovacs avatar davkovacs commented on August 28, 2024

Hi! Thanks for your question!

The A basis is constructed slightly differently in the 1st and 2nd layers, but indeed that is an important component of MACE. The scatter sum operation is part of the interaction block. In the first layer:

mace/mace/modules/blocks.py

Line 530 in 44b6da4

message = scatter_sum(

In the subsequent layer(s):

mace/mace/modules/blocks.py

Line 603 in 44b6da4

message = scatter_sum(

The B basis is probably best thought of as being part of the update. It is formed on the nodes by taking symmetric tensor products of the A functions. You can find the operations in the product block of MACE, which indeed does not contain a scatter sum:

mace/mace/modules/blocks.py

Line 162 in 44b6da4

class EquivariantProductBasisBlock(torch.nn.Module):

Let me know if you have any further questions!

from mace.

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