AI × 生物医药· arXiv · cs.AI·· 4 hours agoScore43
GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs
In brief
GEMS improves small-molecule identification from tandem mass spectra by refining candidate structures through learned 2-switch bond edits that preserve the molecular formula and valence. It reaches Hit@1/Hit@10 of 29.64%/50.81% on NPLIB1 and 30.22%/41.33% on MassSpecGym, with end-to-end NPLIB1 runs of about 3.3 minutes versus 26.2 hours for FRIGID. Fingerprint prediction error was identified as the main bottleneck in target recovery.
Source: AI × 生物医药 · arxiv.org