Table 2 The detailed information of the datasets used in this study
Datasets | Task Type | Compounds | Tasks | Metric | Descriptions |
|---|---|---|---|---|---|
ESOL | Regression | 1127 | 1 | RMSE | Water solubility for organic small molecules |
FreeSolv | Regression | 639 | 1 | RMSE | Hydration free energy of small molecules in water |
Lipop | Regression | 4200 | 1 | RMSE | Octanol/water distribution coefficient (logD at pH = 7.4) |
HIV | Classification | 40748 | 1 | AUC-ROC | Inhibition to HIV replication |
BACE | Classification | 1513 | 1 | AUC-ROC | Inhibition to human β-secretase 1 (BACE-1) |
BBBP | Classification | 2035 | 1 | AUC-ROC | Binary labels of blood–brain barrier penetration |
ClinTox | Classification | 1475 | 2 | AUC-ROC | Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons |
SIDER | Classification | 1366 | 27 | AUC-ROC | Database of marketed drugs and adverse drug reactions (ADR), grouped into 27 system organ classes |
Tox21 | Classification | 7811 | 12 | AUC-ROC | Qualitative toxicity measurements on 12 biological targets, including nuclear receptors and stress response pathways |
ToxCast | Classification | 8539 | 182 | AUC-ROC | Toxicology data for a large library of compounds based on in vitro high-throughput screening, including experiments on over 600 tasks |
MUV | Classification | 93087 | 17 | AUC-PRC | Subset of PubChem BioAssay by applying a refined nearest neighbor analysis, designed for the validation of virtual screening techniques |