Table 10.
Details of the datasets used in the experiments
| Dataset | Tasks | Actives | Description |
|---|---|---|---|
| BACE | 1 | 691 | Binding results for inhibitors of human BACE-1. |
| BBBP | 1 | 1567 | Blood-brain barrier penetration. |
| HIV | 1 | 1443 | Ability to inhibit HIV replication. |
| Tox21 | 12 | ∖ | Toxicity measurements. |
| ToxCast | 617 | ∖ | Another dataset provides toxicology data. |
| LogP | 1 | 4502 | Solubility of molecules. |
| FDA | 1 | 1467 | Approved drug compounds by FDA. |
BACE, BBBP, HIV, LogP, and FDA are binary classification tasks, and the number of the prediction task is 1. Tox21 contains 12 tasks, and ClinTox contains 2 tasks. Each task is treated as a binary classification task. Note that some problems in stereochemistry are not taken into account