Code

Alex's branch to improve GGNs#3

Code

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vict0rsch merged 21 commits intomainRolnickLab/ocp:mainfrom gnn-improvementsRolnickLab/ocp:gnn-improvementsCopy head branch name to clipboardMay 12, 2022

+3,773-369

Commits

Commits on Apr 25, 2022

• small changes in .yml and plot notebook

  AlexDuvalinho

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  3cc2cb8

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• allow the use of the debugger for main.py + black

  AlexDuvalinho

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Commits on Apr 27, 2022

• 1st run for SchNet / DimeNet++ baselines

  AlexDuvalinho

  committed
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Commits on Apr 28, 2022

• Start changing embeddings of SchNet (1st version) + testing setting small modifications

  AlexDuvalinho

  committed
  4186f8c

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Commits on May 3, 2022

• Verified version of SchNet with new feature vector + results/outputs modif

  AlexDuvalinho

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• File to debug easily (replace main) -- gnn changes

  AlexDuvalinho

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Commits on May 4, 2022

• Eval on 4 splits directly after training and pass new_gnn as initial argument

  AlexDuvalinho

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• Add tag_hidden_channels params properly (via config)

  AlexDuvalinho

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Commits on May 5, 2022

• add forcenet for is2re -- config params are those of s2ef 200k

  AlexDuvalinho

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• Minor fixes -- comments from PR victor

  AlexDuvalinho

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Commits on May 6, 2022

• Code refactoring for new GNNs of schnet, forcenet, dimenet++. Small log changes

  AlexDuvalinho

  committed
  28d6d0d

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Commits on May 9, 2022

• add tag embedding to forcenet / dimenet++

  AlexDuvalinho

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• adapt unit tests for original GNNs

  AlexDuvalinho

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Commits on May 10, 2022

• add sbatch.py to parametrize sbatch scripts easily

  vict0rsch

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• wandb logger fully integrated

  AlexDuvalinho

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• Change results/logs/checkpoints dir to sratch folder + init unit tests for new GNNs

  AlexDuvalinho

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Commits on May 11, 2022

• black

  vict0rsch

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• more comments

  vict0rsch

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• update defaults paths

  vict0rsch

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• improve wandb ids

  vict0rsch

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Commits on May 12, 2022

• blackify entire repo

  vict0rsch

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