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ScaffoldAR training data
Files needed to train ScaffoldAR from scratch (code: https://github.com/liugangcode/pfm_dev, branch scaffoldar,
folder scaffoldar/; model checkpoint: https://huggingface.co/Xingqiao-2002/ScaffoldAR). Paths in this repository
are the destination paths inside the code folder. Derived from the PolyConf dataset (ICML 2025).
| Path | Content |
|---|---|
data/derived/{train,valid}_* |
training / validation targets and inputs (centroid paths, molecular graphs, local caches) |
data/legacy/template_bank/*.lmdb |
template bank read by the data builders (only needed to rebuild data/derived) |
data/legacy/scaffoldar_encoder_epoch240.pt |
pretrained atom encoder, initialisation of the local diffusion model |
Download into the code folder (run inside scaffoldar/):
python -c "from huggingface_hub import snapshot_download; snapshot_download('Xingqiao-2002/ScaffoldAR-training-data', repo_type='dataset', local_dir='.', allow_patterns='data/*')"
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