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v0.0.2: DimeNet++, ForceNet, Torch relaxations, model zoo, etc.
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@abhshkdz abhshkdz released this 01 Feb 23:46
v0.0.2
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Learn about vigilant mode.

This release accompanies v2 of the OCP dataset paper.

Major features

  • DimeNet++ IS2RE and S2EF models (#143, #182, #184)
  • ForceNet S2EF model (#150)
  • Torch implementation of ML relaxations (#92)
  • Support for on-the-fly graph construction (#92)
  • Pretrained model zoo (#144)
  • Jupyter notebooks to explore the OCP dataset (#90) and train an S2EF SchNet (#123)
  • Consolidated data preprocessing (#91, #152)

Other improvements

  • Trainer refactoring (#84, #135)
  • Support for running inference and relaxations from main.py (#92)
  • Support for saving predictions in EvalAI-compatible formats (#93)
  • Dataloader performance improvements (#154)
  • Bug fixes in metrics (#85, #75)
  • Bug fix in how angles are computed in DimeNet (#78)
  • Support for CircleCI (#98)
  • Sphinx documentation (#100)
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