Table 4. Descriptions of the 10 Data Sets Used in This Studya.
| category | data set | # molecules | # tasks | task type |
|---|---|---|---|---|
| physical chemistry | ESOL | 1128 | 1 | regression |
| FreeSolv | 642 | 1 | regression | |
| Lipo | 4200 | 1 | regression | |
| biophysics | HIV | 41 127 | 1 | classification |
| BACE | 1513 | 1 | classification | |
| physiology | BBBP | 2039 | 1 | classification |
| Tox21 | 7831 | 12 | classification | |
| ToxCast | 8576 | 617 | classification | |
| SIDER | 1427 | 27 | classification | |
| ClinTox | 1478 | 2 | classification |
a
The columns “# molecules” and “# tasks” gave the numbers of molecule samples and the number of tasks of each data set. The column “task type” gave whether this data set was a regression or classification task. Further details on the data sets are available in Wu et al.19