ChefNMR2

Weights of ChefNMR2, which elucidates the structure of a small molecule from its 1H and 13C NMR peak lists and molecular formula.

• Files: 10 checkpoints of one training run (epochs 949 to 1399, every 50); each folder holds model.pt, config.yaml and manifest.json (the sha256 of the files).
• Usage: https://github.com/ml-struct-bio/chefnmr2. Try it online: https://huggingface.co/spaces/ziyux123/chefnmr2.
• Licence: CDLA-Sharing-1.0. The checkpoints were trained on data that include structures from NPAtlas and NP-MRD (CC BY-NC 4.0); check those terms before any commercial use.
• Citation: Xiong, Z. et al. Small molecule structure elucidation from NMR spectra with generative and reasoning models. bioRxiv (2026). https://doi.org/10.64898/2026.10.29.762711