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Performance of the model on Lipophilicity (a), PDBbind (b), PCBA (c), BACE (d), Tox21 (e) and SIDER (f) datasets. RMSE was calculated on Lipophilicity (a), PDBbind (b), the lower the RMSE, the better the model performance. PCBA (c), BACE (d), Tox21 (e), and SIDER (f) on which AUC was calculated; the higher the AUC, the better the model performance. Datasets were split by scaffold
