PAULYIon Mobility CCS for [M+Na]+ Ions
GNNGraph-Convolutional Neural Net
Graph-convolutional neural net to predict CCS values [M+Na]+
graph convolutional neural net to predict CCS values of organic [M+Na]+ ions, 2 hidden layer (16, 32 neurons)
Metlin CCS database
85,700 datapoints
Data augmentation strategy applied to increase the number of input features.