Table 1 Benchmark toxicity datasets, their statistics and origins
From: Fate-tox: fragment attention transformer for E(3)-equivariant multi-organ toxicity prediction
Task | BBBP | SIDER | ClinTox | DILI | Skin Rxn | Carcinogens | hERG |
|---|---|---|---|---|---|---|---|
Binary classification | |||||||
Origin | Moleculenet | TDC | |||||
Num. of tasks | 1 | 27 | 2 | 1 | 1 | 1 | 1 |
Recovered | 2039 (99.85%) | 1427 (97.20%) | 1478 (99.85%) | 475 (100%) | 403 (100%) | 276 (100%) | 643 (99.23%) |
Train/val/test | 1628/204/204 | 1109/139/139 | 1167/146/146 | 332/47/96 | 281/40/82 | 193/28/55 | 453/65/132 |