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DrugOOD

Benchmarks

Task NameDataset NameSOTA ResultTrend
Graph ClassificationDrugOOD EC50 (OOD test)
ROC AUC80.13
52
Graph ClassificationDrugOOD Ki-Sca (Scaffold-based OOD shift)
ROC-AUC88.58
36
Graph ClassificationDrugOOD EC50 (Scaffold-based OOD shift)
ROC AUC82.66
36
Graph ClassificationDrugOOD IC50 (test)
ROC AUC73.26
24
Graph ClassificationDrugOOD Ki-Size (Size-based OOD shift)
ROC-AUC92.5
15
Graph ClassificationDrugOOD Ki-Assay (Assay-based OOD shift)
ROC-AUC91.08
15
Graph ClassificationDrugOOD EC50 (Size-based OOD shift)
ROC AUC84.53
15
Graph ClassificationDrugOOD EC50 Assay-based OOD shift Realistic
ROC-AUC84.77
15
Molecular Property PredictionDrugOOD core ec50 (test)
AUPRC (R<0.2)84.51
14
Molecular Property PredictionDrugOOD core ec50 (val)
AUPRC (R<0.2)98.66
14
Molecular Property PredictionDrugOOD core ic50 (test)
AUPRC (R<0.2)94.52
14
Molecular Property PredictionDrugOOD core ic50 (val)
AUPRC (R<0.2)99.15
14
Molecular Property PredictionDrugOOD refined ec50 (test)
AUPRC @ R<0.289.76
14
Molecular Property PredictionDrugOOD refined ec50 (val)
AUPRC (R<0.2)98.45
14
Graph ClassificationDrugOOD assay
ROC-AUC71.75
14
Graph ClassificationDrugOOD Ki-Size
ROC-AUC81.5
13
Graph ClassificationDrugOOD Ki-Assay
ROC-AUC77.1
13
Graph ClassificationDrugOOD EC-Size
ROC-AUC66.2
13
Graph ClassificationDrugOOD EC-Assay
ROC-AUC0.7988
13
Graph ClassificationDrugOOD IC50 OOD (test)
ROC-AUC69.16
12
Drug target binding affinity predictionDrugOOD EC50 measurement 13 (Size)
ROC AUC0.6709
12
Drug target binding affinity predictionDrugOOD EC50 measurement 13 (Scaffold)
ROC AUC67.79
12
Drug target binding affinity predictionDrugOOD EC50 measurement 13 (Assay)
ROC AUC0.7748
12
Drug target binding affinity predictionDrugOOD IC50 measurement 13 (Size)
ROC AUC0.6792
12
Drug target binding affinity predictionDrugOOD IC50 measurement 13 (Scaffold)
ROC AUC0.6914
12
Showing 25 of 31 rows