Table 1 Details of the datasets
From: MultiChem: predicting chemical properties using multi-view graph attention network
Dataset | #Tasks | #Compounds | #Actives | #Inactives | #Atoms | #Bonds |
|---|---|---|---|---|---|---|
BBBP | 1 | 2039 | 1560 | 479 | 49,068 | 52,921 |
Tox21 | 12 | 7831 | 5862 | 72,084 | 145,459 | 151,095 |
ToxCast | 617 | 8576 | 126,651 | 1,407,009 | 161,088 | 165,178 |
SIDER | 27 | 1427 | 21,868 | 16,661 | 48,006 | 50,456 |
ClinTox | 2 | 1478 | 1496 | 1460 | 38,661 | 41,209 |
BACE | 1 | 1513 | 691 | 822 | 51,577 | 55,768 |
FreeSolv | 1 | 642 | - | - | 5600 | 5385 |
ESOL | 1 | 1128 | - | - | 14,991 | 15,428 |
Lipo | 1 | 4200 | - | - | 113,568 | 123,899 |