BioinformaticsbioRxivPreprint
Predicting Discrete Structural Transformations in Small Molecules from Tandem Mass Spectrometry
Xianghu Wang, Gwendolyn Kiler, Daniela Herrera-Rosero…·Mingxun Wang
This paper introduces MT-GEM and STEP to predict discrete structural transformations in metabolites from MS/MS spectra, achieving significant improvements over existing methods.
DOI 10.64898/2026.05.06.723373