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Molecular properties
Estrogen Receptor Bioactivity
This dataset collects measured bioactivity of compounds tested against the human estrogen receptor. The benchmark uses molecular fingerprints to predict each compound's median pChEMBL value, a logarithmic measure of reported potency or affinity.
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At this operating point
Model comparison
p=10,000, n=100 · Lower RMSE is better
No scores at this operating point. Select another feature or sample budget.
Random Forest is marked with a diamond. Models are ordered by the selected metric.
Across sample budgets
Learning curves
All metric values at this operating point
| Model | RMSE | MAE | R² |
|---|---|---|---|
| TabPFN 3.5 | 1.104 | 0.8898 | 0.4255 |
| LimiX2 | 1.107 | 0.8701 | 0.4209 |
| RealTabPFN 2.5 | 1.109 | 0.8875 | 0.4157 |
| Kumo Tabular (M) | 1.112 | 0.8739 | 0.4155 |
| AutoGluon | 1.121 | 0.8899 | 0.4049 |
| RealTabPFN v2 | 1.142 | 0.9271 | 0.3846 |
| Extra Trees (tuned) | 1.143 | 0.9298 | 0.3817 |
| GeneICL | 1.155 | 0.9336 | 0.3669 |
| Random Forest (tuned) | 1.158 | 0.9457 | 0.3677 |
| MITRA | 1.163 | 0.944 | 0.3631 |
| Logistic Regression (tuned) | 1.175 | 0.9495 | 0.3456 |
| TabFM | 1.183 | 0.9314 | 0.3364 |
| TabM | 1.183 | 0.9647 | 0.3371 |
| Logistic Regression | 1.186 | 0.9549 | 0.3332 |
| Random Forest | 1.187 | 0.9606 | 0.3366 |
| Extra Trees | 1.189 | 0.9614 | 0.3353 |
| MLP | 1.205 | 0.9756 | 0.3143 |
| Causilo | 1.217 | 0.9675 | 0.3013 |
| TabDPT | 1.228 | 0.9906 | 0.2871 |
| XGBoost (tuned) | 1.236 | 1.008 | 0.2792 |
| MLP (tuned) | 1.263 | 1.023 | 0.2442 |
| RealMLP | 1.311 | 1.068 | 0.1906 |
| XGBoost | 1.312 | 1.07 | 0.1888 |