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News/GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs
arxiv
PublishedOctober 19, 2026 at 4:00 AM

GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs

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arXiv:2610.23617v1 Announce Type: new Abstract: Identifying small-molecule structures from molecular formulas and tandem mass spectra remains a bottleneck in untargeted metabolomics and natural-product discovery. Even when database retrieval or de novo prediction misses the exact structure, the resu

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