MassGenie: a transformer-based deep learning method for identifying small molecules from their mass spectra
Aditya Divyakant Shrivastava, Neil Swainston, Soumitra Samanta, Ivayla Roberts, Marina Wright Muelas, Douglas Bruce Kell
MassGenie uses a transformer-based deep learning model to predict small molecule structures from mass spectra, achieving accurate results without explicit fragmentation rules.
Biomolecules · Nov 30, 2021Peer-reviewedBioinformatics