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GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs

Paper recorded by Signals 4 on 2026-10-16 in cs.AI. Abstract reproduced from arXiv; link to the original below.

Published 2026-10-16 on arXiv · recorded by Signals 4 on 2026-10-19

Category: cs.AI · 人工智能 · first seen 2026-10-19

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 resulting candidates can provide starting points for exploring nearby structures through a few bond edits. We introduce GEMS (Guided Editing of Molecula

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#275 most recent of 960 cs.AI papers we have recorded · ↑ newer: PresenceBench: An Exploratory Evaluation of Large Language Model Adapt · ↓ older: Beyond Action Prediction: Learning Search-Free Planning in Latent Spac

Cite this page: GEMS: Molecular Structure Elucidation as Learned Search over Isomer Graphs: the #275 most recent of 960 cs.AI papers we have recorded (as of 2026-10-16). Source: Signals 4 (Signals API) — https://data.jiangzhang.ca/signals4/t/papers/gems-molecular-structure-elucidation-as-learned-search-over-isomer-graphs.html
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