PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
Paper • 2602.20140 • Published
PackFlow checkpoints
Curated PackFlow model weights from PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment.
Load them with the packflow package (packflow download / load_checkpoint).
| File | Role |
|---|---|
packflow-2M/best_model.pt |
~2M base model |
packflow-20M/best_model.pt |
~20M base model |
packflow-ddp/best_model.pt |
~60M canonical base model (packflow-60M) |
packflow-pa/best_model.pt |
GRPO preference-aligned finetune of the 60M model |
Training structures are not included. CSD refcodes for the splits are in the GitHub repository (data/refcodes/).
License
The source code for PackFlow is released under an MIT License. However, since PackFlow was trained on data from CCDC's Cambridge Structural Database, the model weights are released under a Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) License. For commercial use of the model weights, please ensure that you have a proper CCDC License.
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