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Binding affinity prediction results on the Davis test dataset. (a) Mean Squared Error (MSE); (b) Concordance Index (CI). We compared five GNN variants: the graph convolutional neural network (GCN), graph attention network (GAT), graph isomorphism network (GIN), message-passing neural network (MPNN), and direct message-passing neural network (DMPNN). The bars are the mean of ten models and the grey lines are error bars indicating the standard deviation.
