Table 2.

The summary of the selected molecular datasets

Task type	Dataset	No. tasks	No. compounds	Data split	Metric
Classification	Johnson et. al	13	47,217	Random	AUPRC
	Tox21	12	7,831	Random	AUROC
	ClinTox	2	1,478	Random	AUROC
	ToxCast	617	8,576	Random	AUROC
	HIV	1	41,127	Scaffold	AUROC
Regression	Johnson et. al	13	47,217	Random	RMSE
	QM8	12	21,786	Random	MAE
	ESOL	1	1128	Random	RMSE
	FreeSolv	1	642	Random	RMSE
	Lipophilicity	1	4,200	Random	RMSE