AMES
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Property Prediction | AMES | ROC-AUC0.886 | 18 | |
| Molecular Property Prediction | Ames Therapeutics Data Commons | AUPRC (R<0.2)99.87 | 14 | |
| Covariate Shift Calibration | AMES | MAD4.6 | 12 | |
| Molecular Property Prediction | AMES 7,255 drugs | AUC86.87 | 12 | |
| Property-Specific Molecule Generation | AMES | Scaffold Ability (SA)3.12 | 9 | |
| Virtual screening | Ames (Leave-one-out cluster) | AUPRC (R<0.2)95.52 | 6 | |
| Regression | AMES | R5000.99 | 3 | |
| Conformal Prediction | AMES Y=1 (Scaffold Splitting) | Coverage85 | 3 | |
| Conformal Prediction | AMES Y=0 (Scaffold Splitting) | Coverage89 | 3 | |
| Conformal Prediction | AMES Y=1 (Fingerprint Splitting) | Coverage90 | 3 | |
| Conformal Prediction | AMES Y=0 (Fingerprint Splitting) | Coverage100 | 3 | |
| Property prediction | AMES (Y=1) Scaffold (alpha=0.2) | Coverage0.77 | 3 | |
| Property prediction | AMES (Y=0) Scaffold split (alpha=0.2) | Coverage80 | 3 | |
| Property prediction | AMES (Y=1) Scaffold split (alpha=0.05) | Coverage91 | 3 | |
| Property prediction | AMES (Y=0) Scaffold split (alpha=0.05) | Coverage93 | 3 | |
| Property prediction | AMES (Y=1) Fingerprint (alpha=0.2) | Coverage82 | 3 | |
| Property prediction | AMES (Y=0) Fingerprint split (alpha=0.2) | Coverage100 | 3 | |
| Property prediction | AMES (Y=1) Fingerprint split (alpha=0.05) | Coverage95 | 3 | |
| Property prediction | AMES (Y=0) Fingerprint split (alpha=0.05) | Coverage100 | 3 |
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