Table 1.

Statistics of datasets

Dataset	#Compounds	#tasks	Task type	Metric
FreeSolv	642	1	Reg.	RMSE
Lipophilicity	4,200	1	Reg.	RMSE
ESOL	1,128	1	Reg.	RMSE
QM9	133,885	12	Reg.	MAE
Tox21	7,831	12	Cls.	ROC-AUC
SIDER	1,427	27	Cls.	ROC-AUC
ClinTox	1,478	2	Cls.	ROC-AUC
BBBP	2,039	1	Cls.	ROC-AUC
BACE	1,213	1	Cls.	ROC-AUC

Reg., regression; Cls., classification; RMSE, root-mean-square error; MAE, mean absolute error; ROC-AUC, receiver operating characteristic-area under the curve.