LLMs Depend on Specialist Tools for Out-of-Distribution Generalization in MS/MS Structural Elucidation
Paper recorded by Signals 4 on 2026-11-02 in cs.CL. Abstract reproduced from arXiv; link to the original below.
Published 2026-11-02 on arXiv · recorded by Signals 4 on 2026-11-03
Category: cs.CL · 自然语言处理 · first seen 2026-11-03
Abstract
A frontier language model was recently reported to solve 1D NMR structural elucidation without tools. We ask whether this capability transfers to tandem mass spectrometry (MS/MS) in the de novo setting, where the model must propose a structure directly from the spectrum without a candidate list or reference library. To separate reasoning from recall, we build a 100-analyte benchmark from MassSpecG
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Cite this page: LLMs Depend on Specialist Tools for Out-of-Distribution Generalization in MS/MS Structural Elucidation: the #22 most recent of 628 cs.CL papers we have recorded (as of 2026-11-02). Source: Signals 4 (Signals API) — https://data.jiangzhang.ca/signals4/t/papers/llms-depend-on-specialist-tools-for-out-of-distribution-generalization-in-ms-ms-.html
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