Tandem mass spectrum prediction for small molecules using graph transformers

Chemistry, Analytical Chemistry, Computational Chemistry, Information Science, Artificial Intelligence,
Mass spectrometry   Graph transformer   Small molecules   Fragmentation patterns   Prediction  

This is a paper about MassFormer, a graph transformer model for small molecule mass spectrometry prediction. This research addresses the problem of molecular identification in mass spectrometry data and proposes a novel deep learning approach to predict mass spectra of small molecules. Background: Mass spectrometry (MS) is an analytical technique w...