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Improve pre-training defaults for GRU #30

Merged
merged 5 commits into from
May 27, 2024
Merged

Improve pre-training defaults for GRU #30

merged 5 commits into from
May 27, 2024

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MorganCThomas
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  • Updated the default config settings for more sensible options
  • Properly implemented restricted SMILES randomization
  • Can now load gzipped .smi files
  • LR scheduler is now updated every step depending on step_size (not every epoch)

albertbou92
albertbou92 reviewed May 27, 2024
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Looks good! Can we also adapt the pretrain_distributed.py script and run pre-commit?

@MorganCThomas
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MorganCThomas commented May 27, 2024 •
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Done? You mean just moving the lr scheduler? Pre-commit had no changes

@albertbou92 albertbou92 merged commit a57bdab into main May 27, 2024
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@albertbou92 albertbou92 deleted the pretrain branch May 29, 2024 09:27
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@MorganCThomas @albertbou92