PAULYRT Prediction C18 Negative Mode
GNNGraph-Convolutional Neural Net - UFZ Method
Graph-convolutional neural net to predict retentioin times C18 RP-LC UFZ inhouse negative mode
graph convolutional neural net to predict retention times on a C18 column in negative mode, retention times are given in min, UFZ inhouse model, 2 hidden layers (16, 32 neurons)
UFZ inhouse dataset
282 datapoints
Data augmentation strategy applied to increase the number of input features.