FraGNNet: A Deep Probabilistic Model for Mass Spectrum Prediction

arXiv:2404.02360v1 Announce Type: new
Abstract: The process of identifying a compound from its mass spectrum is a critical step in the analysis of complex mixtures. Typical solutions for the mass spectrum to compound (MS2C) problem involve matching the unknown spectrum against a library of known spectrum-molecule pairs, an approach that is limited by incomplete library coverage. Compound to mass spectrum (C2MS) models can improve retrieval rates by augmenting real libraries with predicted spectra. Unfortunately, many existing C2MS models suffer from …

abstract analysis arxiv cs.lg library prediction probabilistic model process q-bio.bm solutions spectrum the unknown type