NMR-Solver recovers the correct molecular structure in 52.9% of curated experimental JACS cases (top-1, formula plus 1H/13C), outperforming a transformer baseline at 14.4%.
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NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
NMR-Solver recovers the correct molecular structure in 52.9% of curated experimental JACS cases (top-1, formula plus 1H/13C), outperforming a transformer baseline at 14.4%.