Anthropic trains Claude as a chemist to decode NMR spectra

Anthropic published its first chemistry white paper, testing Claude on NMR spectrum prediction and structure elucidation against industry tools like ChemDraw and MestReNova. Claude Opus 4.7 achieved the lowest hydrogen prediction error and tied for best carbon accuracy, while also tackling the harder reverse task of inferring molecular structure from raw spectral data. The effort aims to reduce the daily translation burden chemists face across molecular representations, from instrument readouts to database queries.