English(EN) MSAlign: Aligning Molecule and Mass Spectra Foundation Models for Metabolite Identification

MSAlign框架通过匹配基础模型改进代谢物鉴定

作者 PulseAugur 编辑部 · [1 个来源] · 2026-05-19 12:19

研究人员推出MSAlign，一个旨在从质谱数据中改进代谢物鉴定的新框架。该方法使用轻量级MLP投影来匹配预训练的质谱（DreaMS）和分子（ChemBERTa）基础模型。MSAlign在各种基准测试中表现出卓越的性能，并通过提供统一的实现以及公开数据集和代码来解决可重复性问题。 AI

影响通过匹配基础模型，提高了代谢组学研究中代谢物鉴定的准确性和可重复性。

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arXiv cs.LG TIER_1 English(EN) · Florence d'Alché-Buc · 2026-05-19 12:19

MSAlign：对齐分子和质谱基础模型以进行代谢物鉴定

Accurately identifying metabolites i.e. small molecules from mass spectrometry data remains a core challenge in metabolomics, with broad applications in drug discovery, environmental analysis, and clinical research. We address the Molecule Retrieval task, which consists in recove…