QM7
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Atomization energy prediction | QM7 (10-fold cross validation) | MAE3.07 | 27 | |
| Regression | QM7 Low resolution | MAE15.8 | 24 | |
| Regression | QM7 High resolution | MAE9.9 | 24 | |
| Embedding Generalization | QM7 Low to High resolution | Embedding Difference (||F - F'||)0.2 | 12 | |
| Embedding Generalization | QM7 High to Low resolution | Embedding Difference0.2 | 12 | |
| Regression | QM7 scaffold | RMSE64.8 | 9 | |
| Energy prediction | QM7 (test) | MAE (mHa)0.12 | 8 | |
| Graph regression | QM7 | MAE74.4 | 7 | |
| Energy and force prediction | QM7 (val) | Energy (E)0.1 | 6 | |
| Energy and force prediction | QM7-X full (unknown molecules / unknown conformations) | Energy MAE13.151 | 6 | |
| QM7 | QM7 (5-fold cross-validation) | Construction Time (s)0.98 | 6 | |
| Molecule Regression | QM7b (test) | MAE0.7264 | 5 | |
| Isomer Discovery | QM7 (train) | C3H8O Score8 | 4 | |
| Digraph Regression | QM7 | MAE17.12 | 4 | |
| Regression | QM7 | Top-1 Count1 | 3 | |
| Molecular Property Regression | QM7 GROVER split (test) | MAE69.6 | 2 |
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