MPNN with Partial Charges as Features

exalearn / electrolyte-design

Workflow tools for electrolyte design project

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Open WardLT opened 2 years ago

WardLT commented 2 years ago

We have to do three things:

[ ] Get code for saving a training set with partial charges mapped to the correct atom in the graph
[ ] Modify data loaders to save partial charges
[ ] Modify network to add partial charges to the atomic representations before/after message passing steps

Tagging @ndandu0507