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DimeNet Edge Features Functionality #291

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merged 3 commits into from
Oct 8, 2024

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RylieWeaver
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This adds edge feature functionality to DimeNet.

When pairwise interaction messages are created through f(xi,xj,rbf), I simply modify to concatenate edge features if desired, resulting in f(xi,xj,rbf,edge_attr).

The main changes were (1) The concatenation in the embedding block and (2) Any conditional logic for optional edge_features.

@RylieWeaver RylieWeaver added the enhancement New feature or request label Oct 7, 2024
@allaffa allaffa merged commit 076e2d6 into ORNL:main Oct 8, 2024
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