AI RESEARCH
De novo molecular structure elucidation from mass spectra via flow matching
arXiv CS.LG
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ArXi:2602.19912v2 Announce Type: replace Mass spectrometry is a powerful and widely used tool for identifying molecular structures due to its sensitivity and ability to profile complex samples. However, translating spectra into full molecular structures is a difficult, under-defined inverse problem. Overcoming this problem is crucial for enabling biological insight, discovering new metabolites, and advancing chemical research across multiple fields.