Decoding molecules from raw spectra with contrastive learning and evolutionary search

The approach targets a classic bottleneck in chemistry: inferring molecular structure from NMR, IR, and mass spectrometry without manual peak-by-peak annotation

Decoding molecules from raw spectra: contrastive learning meets evolutionary search Figuring out a molecule's structure from its spectra is one of chemistry's oldest bottlenecks. Chemists combine NMR, IR and mass spectrometry, then manuall