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To sample molecules using pretrained models, please first download the pretrained model weights from here and put them in the ./ckpt folder. There are three model weight files:

  • MolDiff.pt: the pretrained complete MolDiff model.
  • MolDiff_simple.pt: the pretrained simplified MolDiff model that was trained without using the new bond noise schedule.
  • bond_predictor.pt: the pretrained bond predictor that is used for bond guidance during sampling.
ckpt
├── MolDiff.pt
├── MolDiff_simple.pt
└── bond_predictor.pt

The pretrained models on the QM9 dataset and sampling config files are also available from here now.