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MoleculeNet

Benchmarks

Task NameDataset NameSOTA ResultTrend
Molecular Property PredictionMoleculeNet BBBP (scaffold)
ROC AUC96.4
117
Molecular Property PredictionMoleculeNet SIDER (scaffold)
ROC-AUC0.745
97
Molecular Property PredictionMoleculeNet BACE (scaffold)
ROC-AUC89
87
Molecular Property PredictionMoleculeNet MUV (scaffold)
ROC-AUC0.903
68
Molecular Property PredictionMoleculeNet HIV (scaffold)
ROC AUC85.1
66
Molecule Property PredictionMoleculeNet (scaffold split)
BBBP80
58
Molecular Property PredictionMoleculeNet ClinTox (scaffold)
ROC-AUC0.959
45
Molecular Property ClassificationMoleculeNet BBBP
ROC AUC84.3
41
Molecular Property ClassificationMoleculeNet BACE
ROC AUC88.4
36
ClassificationMoleculeNet BBBP (test)
ROC AUC0.8
30
Molecular Property ClassificationMoleculeNet ClinTox
ROC-AUC95.3
27
RegressionMoleculeNet Lipophilicity (test)
RMSE0.744
25
RegressionMoleculeNet (scaffold)
Lipo0.57
24
Molecular Property ClassificationMoleculeNet SIDER
ROC-AUC0.784
21
Molecular ClassificationMoleculeNet
BACE0.857
20
Molecular Property Prediction (Classification)MoleculeNet (test)
BBBP96.2
20
RegressionMoleculeNet LIPO
RMSE0.645
19
Binary molecular property predictionMoleculeNet (test)
BBBP AUC72
18
Binary ClassificationMoleculeNet BACE DeepChem (test)
ROC-AUC0.896
17
Binary ClassificationMoleculeNet Tox21 DeepChem (test)
ROC AUC81.8
17
Molecular Property Prediction (Regression)MoleculeNet (test)
ESOL Error0.565
17
Molecular Property PredictionMoleculeNet Regression
FreeSolv R20.98
15
RegressionMoleculeNet BACE (test)
RMSE1.047
14
Molecular Property ClassificationMoleculeNet HIV
ROC-AUC0.781
13
ClassificationMoleculeNet random scaffold
BBBP95.3
11
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