MSAlign: Aligning Molecule and Mass Spectra representations for Metabolite Identification
This work addresses 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, and proposes a unified framework encompassing recent approaches based on representation alignment and contrastive learning.
Paul Krzakala, G. Melo, C. Lançon et al.
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