ESOL
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular Property Prediction (Regression) | ESOL | RMSE0.535 | 36 | |
| 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 | |
| Regression-based molecular property prediction | ESOL (random split) | RMSE0.386 | 5 | |
| Graph-level Regression | Esol MoleculeNet | R2 Score0.94 | 4 | |
| Molecular Property Regression | ESOL GROVER (test) | RMSE0.7 | 3 |
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