AI RESEARCH
MSAlign: Aligning Molecule and Mass Spectra Foundation Models for Metabolite Identification
arXiv CS.LG
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ArXi:2605.19752v1 Announce Type: new 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 recovering the chemical structure of a metabolite from its MS/MS spectrum given a set of candidate molecules.