Table 1.

Datasets for the prediction of molecular properties (MPs) and drug‒drug interactions (DDI)

	Regression tasks for MP prediction					Class tasks for MP prediction				Class tasks for DDI prediction
Task name	ESOL	FreeSolv	Lipo	QM7	QM8	BACE	BBBP	ClinTox	HIV	BIOSNAP	DrugBankDDI
Task num	1	1	1	1	12	1	1	1	1	1	1
Sample	1127	642	4200	6830	21,786	1513	2037	1478	41,127	42,040	443,046
Vocab	190	98	470	202	563	162	459	478	2879	1487	576
Metrics	RMSE	RMSE	RMSE	MAE	MAE	ROC_AUC	ROC_AUC	ROC_AUC	ROC_AUC	ROC_AUC	ROC_AUC