TDC
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| CYP Substrate Prediction | TDC CYP Substrate | CYP2C9 Accuracy65.7 | 13 | |
| CYP Inhibition Prediction | TDC CYP Inhibition | Accuracy (CYP1A2)77.4 | 13 | |
| Molecular Property Optimization | TDC 122 synthesis-guaranteed FDA-approved drugs | AMES49.3 | 9 | |
| ADMET Properties Prediction | TDC BBB Martins | AUROC93 | 7 | |
| ADMET Properties Prediction | TDC HIA Hou | AUROC99.3 | 7 | |
| ADMET Properties Prediction | TDC Clearance Microsome AZ | Spearman Correlation0.63 | 7 | |
| Binary Classification | TDC (Therapeutic Data Commons) | AMES ROC AUC82.3 | 6 | |
| Distribution | TDC PPBR | MAE7.376 | 2 | |
| Backdoor Detection | TDC CIFAR-10 (test) | Accuracy50 | 2 |
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