MolecularDiffusion.modules.models.chefnmr

ChefNMR: 3D structure elucidation from NMR spectra.

Xiong, Zhang, Alauddin, Cheng, An, Seyedsayamdost, Zhong, “Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra”, NeurIPS 2025. arXiv:2512.03127. Upstream: https://github.com/ml-struct-bio/chefnmr (MIT).

EDM/AlphaFold3 diffusion over Cartesian atom coordinates with a plain (non-equivariant) DiT denoiser, conditioned on a binned 1H/13C NMR pair and on the known chemical formula – the atom types are an input, never a prediction. Bonds are perceived from the generated geometry afterwards by RDKit; the model has no bond channel at all.

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