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TorchANI 2.1.1
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@farhadrgh farhadrgh released this 11 Jun 19:49
· 86 commits to master since this release
2.1.1
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Learn about vigilant mode.

Highlights:

  • TorchANI paper is submitted to JCIM (#465, #469)
  • ANI2x model is added as a built-in model for inference. (#480)
  • Due to the size limit of PyPI, ANI1ccx and ANI2x models are moved to a separate repository. They will be automatically downloaded at the first time of use.

Other changes:

  • Switch to PyTorch implementation of AdamW (#464)
  • Data API improvements (#463, #475)
  • BuiltinNet is refactored (#474, #473, #476)
  • SpeciesConverter device fix (#461, #462)
  • Documentation improvements (#479, #478)
  • Fix flake8 (#466)
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