BiochemistrybioRxiv
QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction.
R. E. Overstreet, E. King, J. Nguyen, D. Ciesielski
The paper develops a graph neural network (GNN) that incorporates quantum chemical features to improve mass spectrum prediction, achieving better performance than baseline models.
DOI 10.1021/acs.jcim.4c00446