ToxCast
Benchmarks
TaskDatasetSOTA resultTrendResults
ToxCast
0.71ROC-AUC
95
ToxCast (scaffold)
66.5ROC-AUC
75
ToxCast (test)
68.5ROC-AUC
62
ToxCast 50-shot (test)
57.9ROC-AUC
40
ToxCast Task 8 (test)
0.256AUPRC
27
ToxCast Task 12 (test)
0.227AUPRC
27
ToxCast full-shot (test)
68.5ROC-AUC
25
ToxCast
0.645ROC-AUC
19
ToxCast MoleculeNet (scaffold)
0.782ROC AUC
17
ToxCast 100-shot (test)
0.594ROC-AUC
15
ToxCast Molecule OGB (standard)
65.44ROC-AUC
13
TOXCAST (scaffold)
0.693AUC
11
TOXCAST (random)
76.3AUC
11
TOXCAST (index)
0.753AUC
11
ToxCast random (test)
0.749ROC AUC
10
ToxCast scaffold-split MoleculeNet (test)
60.5ROC-AUC
7