Code

Various updates to graphium#449

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Merged

DomInvivo merged 31 commits intomaindatamol-io/graphium:mainfrom cachingdatamol-io/graphium:cachingCopy head branch name to clipboardSep 1, 2023

+945-36

Commits

Commits on Aug 18, 2023

• Adding largemix configs

  

  wenkelf

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Commits on Aug 19, 2023

• Further improving caching

  

  WenkelF

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Commits on Aug 20, 2023

• Computing val/test metrics on cpu to save gpu memory

  

  WenkelF

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• Implementing testing for a model checkpoint

  

  WenkelF

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Commits on Aug 23, 2023

• Adding single dataset configs for LargeMix to hydra

  WenkelF

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• Adding script for test sweep

  

  WenkelF

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• scripts for sbatch

  

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• correction

  

  WenkelF

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• Switching to V100

  

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• Train script

  

  WenkelF

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• Changing back to cudatoolkit in env.yml

  

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• Updating test sweep

  

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• Updating test sweep

  

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• Adding single run scripts

  

  WenkelF

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• Updating pdba runs

  

  WenkelF

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• Updating pcba runs

  

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Commits on Aug 24, 2023

• Changing split_names to test-seen

  

  WenkelF

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• Updating split_paths to test_seen

  

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• Updating test_splits to test_seen

  

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• Removing scripts

  

  WenkelF

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• Minor reorganization

  

  WenkelF

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• Enabling to resume training

  

  WenkelF

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Commits on Aug 28, 2023

• Finalizing largemix and large single dataset configs for hydra

  

  WenkelF

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• Temporary removing code for resuming training in favor of dedicated pr

  

  WenkelF

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• Cleaning up

  

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• Reformatting with black

  

  WenkelF

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Commits on Aug 29, 2023

• Merge branch 'main' into caching

  DomInvivo

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Commits on Aug 30, 2023

• Added the date-time in the model_checkpoint paths

  DomInvivo

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Commits on Aug 31, 2023

• Removing graphium/cli/test.py in favor of graphium/cli/train_finetune_test.py

  

  WenkelF

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• Minor fix

  

  WenkelF

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• Updating get_checkpoint_path

  

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