Symmetric contractions which are element-dependent vs. not

[chaitjo]

mace/mace/modules/symmetric_contraction.py

Line 21 in 172c2d0

class SymmetricContraction(CodeGenMixin, torch.nn.Module):

In the symmetric contraction block, which implements Eq. 10 and 11 from the MACE paper, one of the key hyperparams is element_dependent which is by default set to True.

Based on my understanding, if we set this param to True, the contraction step will additionally consider the node_attrs (https://github.com/ACEsuit/mace/blob/main/mace/modules/blocks.py#L127) which are passed as the optional input y (https://github.com/ACEsuit/mace/blob/main/mace/modules/symmetric_contraction.py#L150).

My questions are:

• Does the paper's Eq. 10 describe the element dependent or non-dependent version of the symmetric contraction?
• Assuming that the initial node feature node_feat in the overall model (https://github.com/ACEsuit/mace/blob/main/mace/modules/models.py#L148) would already be incorporating information about the element type, why do we need the element dependent symmetric contraction?

[chaitjo]

Moved to discussions instead: #38