Annotating metabolite mass spectra with domain-inspired chemical formula transformers
Samuel Goldman, Jeremy Wohlwend, Martin Stražar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley
This paper introduces MIST, a deep learning framework for metabolite structure annotation from mass spectra, outperforming existing methods and identifying new metabolites in a disease cohort.
Nature Machine Intelligence · Aug 17, 2023Peer-reviewedBioinformatics