ClinTox
Benchmarks
TaskDatasetSOTA resultTrendResults
ClinTox
94.3ROC-AUC
102
ClinTox
97.5ROC AUC
76
ClinTox (scaffold)
0.864ROC-AUC
65
ClinTox (test)
88.3ROC-AUC
61
ClinTox 50-shot (test)
0.687ROC AUC
40
ClinTox full-shot (test)
77.36ROC-AUC
25
ClinTox random 6:2:2 (test)
80.83ROC-AUC
17
ClinTox scaffold split
0.984ROC-AUC
16
ClinTox
94ROC-AUC
15
ClinTox 100-shot (test)
65.02ROC-AUC
15
Clintox MoleculeNet (test)
0.954AUROC
15
ClinTox
95Accuracy
7
Clintox (5-fold cross-val)
0.63Representation Construction Time (s)
7
ClinTox
1Top-1 Count
4
ClinTox Y=1 (Scaffold Splitting)
97Coverage
3
ClinTox Y=0 (Scaffold Splitting)
90Coverage
3
ClinTox Y=1 (Fingerprint Splitting)
80Coverage
3
ClinTox (Y=0) (Fingerprint Splitting)
86Coverage
3
ClinTox (Y=1) Scaffold split (alpha=0.2)
81Coverage
3
ClinTox (Y=0) Scaffold split (alpha=0.2)
80Coverage
3
ClinTox (Y=1) Scaffold split (alpha=0.05)
97Coverage
3
ClinTox (Y=0) Scaffold split (alpha=0.05)
95Coverage
3
ClinTox (Y=1) Fingerprint split (alpha=0.2)
73Coverage
3
ClinTox (Y=0) Fingerprint split (alpha=0.2)
68Coverage
3
ClinTox (Y=1) Fingerprint split (alpha=0.05)
93Coverage
3