ESOL
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular Property Prediction (Regression) | ESOL | RMSE0.515 | 44 | |
| Regression | ESOL random 6:2:2 (test) | RMSE0.797 | 17 | |
| Molecular Property Regression | ESOL (test) | RMSE0.816 | 16 | |
| Graph Regression | ESOL 5-fold CV (val) | Mean Val RMSE0.533 | 13 | |
| Molecular property prediction | ESOL 1128 graphs (test) | RMSE0.594 | 11 | |
| Molecular property prediction | ESOL (scaffold) | RMSE0.682 | 11 | |
| Molecular property prediction | ESOL (5-fold cross-validation) | RMSE0.563 | 9 | |
| Regression | ESOL | RMSE0.52 | 9 | |
| Regression | ESOL (scaffold split) | RMSE0.89 | 9 | |
| Molecule optimization | ESOL | Final HV0.7561 | 7 | |
| Molecular Property Regression | ESOL | MAE0.46 | 7 | |
| Molecular Property Prediction | ESOL Small-dataset (CliffSplit) | Score Q10.378 | 5 | |
| Regression-based molecular property prediction | ESOL (random split) | RMSE0.386 | 5 | |
| Regression | ESOL N=1128 (id) | MAE (id)0.86 | 4 | |
| Regression | ESOL | R^20.89 | 4 | |
| Graph-level Regression | Esol MoleculeNet | R2 Score0.94 | 4 | |
| Bayesian Optimization | ESOL canonical pool (train) | Final Best Mean1.57 | 3 | |
| Molecular Property Regression | ESOL GROVER (test) | RMSE0.7 | 3 | |
| Molecular Property Prediction (Regression) | ESOL MoleculeNet scaffold (test) | RMSE0.961 | 2 |
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