MoleculeNet
Benchmarks
TaskDatasetSOTA resultTrendResults
MoleculeNet BBBP (scaffold)
96.4ROC AUC
158
MoleculeNet SIDER (scaffold)
0.849ROC-AUC
136
MoleculeNet BACE (scaffold)
89ROC-AUC
126
MoleculeNet MUV (scaffold)
0.903ROC-AUC
107
MoleculeNet (scaffold split)
80BBBP
85
MoleculeNet HIV (scaffold)
85.1ROC AUC
66
MoleculeNet BBBP
89.25ROC AUC
59
MoleculeNet BBBP (test)
0.8ROC AUC
59
MoleculeNet BACE
88.4ROC AUC
47
MoleculeNet ClinTox (scaffold)
0.983ROC-AUC
47
MoleculeNet (test)
96.2BBBP
40
MoleculeNet ClinTox
99.5ROC-AUC
39
MoleculeNet Lipophilicity (test)
0.603RMSE
37
MoleculeNet (scaffold)
0.552Lipo
36
MoleculeNet
93.3BBBP Accuracy
34
MoleculeNet LIPO
0.645RMSE
30
MoleculeNet (test)
0.565ESOL Error
30
MoleculeNet BACE (test)
0.872ROC-AUC
26
MoleculeNet BACE (test)
1.047RMSE
25
MoleculeNet Lipophilicity
0.6RMSE
21
MoleculeNet SIDER
0.784ROC-AUC
21
MoleculeNet
0.857BACE
20
MoleculeNet ESOL
0.72RMSE
19
MoleculeNet (test)
72BBBP AUC
18
MoleculeNet
67.7HIV Accuracy
17