Tox21
Benchmarks
TaskDatasetSOTA resultTrendResults
Tox21
0.849ROC-AUC
109
Tox21
90.7ROC AUC
81
Tox21 (test)
0.809ROC-AUC
81
Tox21 scaffold split
79.5ROC-AUC
56
Tox21 (scaffold)
0.807AUC
46
Tox21 50-shot (test)
65.92ROC AUC
40
Tox21 Task 2 (test)
63.33AUPRC
27
Tox21 Task 0 (test)
0.528AUPRC
27
Tox21 full-shot (test)
80.9ROC-AUC
25
Tox21
97.6Fidelity
24
Tox21 AhR
89.4Accuracy
20
Tox21 MoleculeNet (random train val test)
0.799ROC-AUC
18
Tox21 random 6:2:2 (test)
82.51ROC-AUC
17
Tox21 100-shot (test)
0.649ROC-AUC
15
Tox21 NR-AR-LBD 3.5% prevalence
0.401DQS
13
Tox21 SR-ARE
75.4ROC-AUC
13
Tox21
97.26CA
12
Tox21
0.015Mean Absolute Deviation (MAD)
12
Tox21 (random)
86.2AUC
11
Tox21
0.866AUC
11
Tox21
81.36ROC-AUC
10
Tox21 AR
0.981Accuracy
10
Tox21 random (test)
87.4ROC AUC
10
Tox21
83.69AUC
9
Tox21
82ROC-AUC
8