Table 1. Dataset details: number of compounds and tasks, recommended splits and metrics.

Category	Dataset	Data type	Tasks		Compounds	Rec – split	Rec – metric
Quantum mechanics	QM7	SMILES, 3D coordinates	1	Regression	7165	Stratified	MAE
	QM7b	3D coordinates	14	Regression	7211	Random	MAE
	QM8	SMILES, 3D coordinates	12	Regression	21 786	Random	MAE
	QM9	SMILES, 3D coordinates	12	Regression	133 885	Random	MAE
Physical chemistry	ESOL	SMILES	1	Regression	1128	Random	RMSE
	FreeSolv	SMILES	1	Regression	643	Random	RMSE
	Lipophilicity	SMILES	1	Regression	4200	Random	RMSE
Biophysics	PCBA	SMILES	128	Classification	439 863	Random	PRC-AUC
	MUV	SMILES	17	Classification	93 127	Random	PRC-AUC
	HIV	SMILES	1	Classification	41 913	Scaffold	ROC-AUC
	PDBbind	SMILES, 3D coordinates	1	Regression	11 908	Time	RMSE
	BACE	SMILES	1	Classification	1522	Scaffold	ROC-AUC
Physiology	BBBP	SMILES	1	Classification	2053	Scaffold	ROC-AUC
	Tox21	SMILES	12	Classification	8014	Random	ROC-AUC
	ToxCast	SMILES	617	Classification	8615	Random	ROC-AUC
	SIDER	SMILES	27	Classification	1427	Random	ROC-AUC
	ClinTox	SMILES	2	Classification	1491	Random	ROC-AUC