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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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Ep/bernstein adaptive loss #667

Open epens94 opened 1 month ago

epens94 commented 1 month ago
  1. Adding Bernstein radial basis function Class and config
  2. Adding adaptive loss fn, based on https://arxiv.org/abs/1701.03077. with minor changes (only related to memory allocation)