Tox21
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
Tox21 AhR
73.56AUROC
7
Tox21 (5-fold cross-validation)
2.03Representation Construction Time (s)
7
Tox21
99Accuracy @ 0.5
6
Tox21
78.3AUC
6
Tox21
9Top-1 Count
6
Tox21
0.65Pearson r (with E)
3
Tox21 Y=1 (Scaffold Splitting)
93Coverage
3
Tox21 Y=0 (Scaffold Splitting)
91Coverage
3
Tox21 Y=1 (Fingerprint Splitting)
0.97Coverage
3
Tox21 (Y=0) (Fingerprint Splitting)
0.9Coverage
3
Tox21 (Y=1) Scaffold split (alpha=0.2)
82Coverage
3
Tox21 (Y=0) Scaffold split (alpha=0.2)
81Coverage
3
Tox21 (Y=1) Scaffold split (alpha=0.05)
97Coverage
3
Tox21 (Y=0) Scaffold split (alpha=0.05)
95Coverage
3
Tox21 (Y=1) Fingerprint split (alpha=0.2)
97Coverage
3
Tox21 (Y=0) Fingerprint split (alpha=0.2)
87Coverage
3
Tox21 (Y=1) Fingerprint split (alpha=0.05)
97Coverage
3
Tox21 (Y=0) Fingerprint split (alpha=0.05)
0.93Coverage
3
Tox21 MMP (test)
62.14F1 Macro
2
Tox21 ARE (test)
59.11F1 Macro
2
Tox21 ARE (eval)
52.69F1 Macro
2
Tox21 MMP (train)
60.83F1 Macro
1
Tox21 ARE (train)
50.16F1 Macro
1