FreeSolv
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Regression | FreeSolv | RMSE0.825 | 45 | |
| Quantitative Solute-Solvent Interaction | FreeSolv (test) | RMSE0.684 | 29 | |
| Regression | FreeSolv | R^20.705 | 20 | |
| Regression | FreeSolv (scaffold) | RMSE1.877 | 19 | |
| Regression | FreeSolv random 6:2:2 (test) | RMSE1.523 | 17 | |
| Molecular property prediction | FreeSolv MoleculeNet | RMSE1.48 | 17 | |
| Molecular Property Prediction | FreeSolv | RMSE0.796 | 15 | |
| Molecular Property Regression | FreeSolv | MAE0.68 | 7 | |
| Molecule optimization | FreeSolv | Final HV0.5798 | 6 | |
| Molecular Property Prediction | FreeSolv Small-dataset (CliffSplit) | Q1 Score0.448 | 5 | |
| Regression-based molecular property prediction | FreeSolv (random split) | RMSE0.941 | 5 | |
| Regression | FreeSolv N=642 (id) | MAE1.54 | 4 | |
| Graph-level Regression | FreeSolv MoleculeNet | R20.98 | 4 | |
| Bayesian Optimization | FreeSolv canonical (train) | Final Best Mean2.5 | 3 |
Showing 14 of 14 rows