Binding Affinity Prediction. The commonly used PDBBind 2016 was utilized as the dataset for binding affinity prediction. It contains three overlapping subsets: the general set, the refined set, and the core set. The 13,283 protein-ligand complexes in the general set were cleaned to form the refined set which contains 4,057 complexes of better quality, and the refined set was used for training. The known CASF-2016 set was chosen as the test set. In addition, we also selected CSAQ-HiQ as an additional test set .