Table 1.
Descriptions of datasets used in the work
| Code | Description | Size | Code | Description | Size |
|---|---|---|---|---|---|
| Regression tasks | Classification tasks | ||||
| MP | Melting point [45] | 19,104 | HIV | Inhibition of HIV replication [46] | 41,127 |
| BP | Boiling point [47] | 11,893 | AMES | Mutagenicity [48] | 6542 |
| BCF | Bioconcentration factor [47] | 378 | BACE | Human β-secretase 1 (BACE-1) inhibitors [46] | 1513 |
| FreeSolv | Free solvation energy [46] | 642 | Clintox | Clinical trial toxicity [46] | 1478 |
| LogS | Solubility [49] | 1311 | Tox21 | In-vitro toxicity [46] | 7831 |
| Lipo | Lipophilicity [50] | 4200 | BBBP | Blood–brain barrier [46] | 2,039 |
| BACE | IC50 of human β-secretase 1 (BACE-1) inhibitors [46] | 1513 | JAK3 | Janus kinase 3 inhibitor [51] | 886 |
| DHFR | Dihydrofolate reductase inhibition [52] | 739 | BioDeg | Biodegradability [53] | 1737 |
| LEL | Lowest effect level [54] | 483 | RP AR | Endocrine disruptors [55] | 930 |