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Published March 31, 2022 | Version v1
Preprint Open

OrbNet-Equi: Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

Authors/Creators

  • 1. California Institute of Technology
  • 2. Entos, Inc.
  • 3. California Institute of Technology; NVIDIA
  • 4. Entos, Inc.; California Institute of Technology

Description

Source data for the manuscript "Informing geometric deep learning with electronic interactions to accelerate quantum chemistry"; The SDC21 training dataset; Neural network code and evaluation examples.

Updated version: 10.5281/zenodo.6412999.

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