Annotating metabolite mass spectra with domain-inspired chemical formula transformers
Samuel Goldman, Jeremy Wohlwend, Martin Stražar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley
Topics & Concepts
MetabolomicsComputer scienceMetaboliteTandem mass spectrometryComputational biologyMass spectrumSubstructureArtificial intelligenceBiological systemPattern recognition (psychology)ChemistryMass spectrometryBioinformaticsBiologyBiochemistryChromatographyEngineeringStructural engineeringMetabolomics and Mass Spectrometry StudiesTraditional Chinese Medicine StudiesGenomics and Phylogenetic Studies