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NREL / nfp

Keras layers for end-to-end learning with rdkit and pymatgen
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Added Set2Set layer #3

Closed WardLT closed 5 years ago

WardLT commented 5 years ago

This PR adds the Set2Set layer from Vinyals et al. (2015).

The code is adapted from the DeepChem implementation to work more smoothly with NFP by allowing for variable batch sizes..