MoleculeNet
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
MoleculeNet
73.8BBBP Score
9
MoleculeNet Gap
0.003MAE
9
MoleculeNet LUMO
0.002MAE
9
MoleculeNet HOMO
0.002MAE
9
MoleculeNet Delaney (test)
0.858RMSE
9
MoleculeNet Clearance (test)
48.515RMSE
9
MoleculeNet Tox21
96Accuracy
8
MoleculeNet BACE
79Accuracy
8
MoleculeNet HIV (test)
0.953BSDS (B/N=0.01)
8
MoleculeNet BBBP ClinTox
90.4Avg. Accuracy
8
MoleculeNet ESOL, LIPO
0.716Average Regression RMSE
8
MoleculeNet hiv
72.9AUC ROC
8
MoleculeNet tox21
0.754AUC-ROC
8
MoleculeNet LogS
1.21RMSE
8
MoleculeNet LogD
0.91RMSE
7
MoleculeNet (test)
68.56Tox21 Accuracy
6
MoleculeNet
77.4HIV AUC
6
MoleculeNet
5.886LogD
6
MoleculeNet
95.6Clintox Accuracy
6
MoleculeNet (val)
2.7Aggregate Normalised Improvement
4
MoleculeNet BACE
0.88ROC-AUC
3
MoleculeNet standard 8:1:1 (test)
72.8BBBP Accuracy
1