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1. MoINN MoINN Public

   Neural Network for Automatic Identification of Chemical Moieties

   Python 5

2. gnn-lrp-cg gnn-lrp-cg Public

   Python

3. atomistic-machine-learning/schnetpack atomistic-machine-learning/schnetpack Public

   SchNetPack - Deep Neural Networks for Atomistic Systems

   Python 789 215