DiffNMR uses a discrete graph diffusion model conditioned on NMR spectra to predict molecular structures, achieving 68.26% top-1 accuracy with formula on molecules up to 15 heavy atoms.
Accurate and efficient structure elucidation from routine one-dimensional nmr spectra using multitask machine learning
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DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation
DiffNMR uses a discrete graph diffusion model conditioned on NMR spectra to predict molecular structures, achieving 68.26% top-1 accuracy with formula on molecules up to 15 heavy atoms.