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arXiv AI By Utku Umur Acikalin, Yingheng Wang, Goncalo J. Gouveia, Tyler J. Schwertfeger, Frank C. Schroeder, Carla P. Gomes

GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs

Read the original on arXiv AI →

GEMS (Guided Editing of Molecular Structures) is a new method for refining candidate small‑molecule structures from molecular formulas and tandem mass spectra. It uses learned 2‑switch bond edits that preserve the formula and valence, guided by a neural policy trained on shortest edit paths and fingerprint predictions from the MIST model. In benchmark tests, GEMS outperforms existing baselines, achieving higher Hit@1/Hit@10 rates and dramatically faster identification times compared to prior approaches.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv AI.

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