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.