QM9
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular property prediction | QM9 (test) | mu56 | 245 | |
| Molecular Property Prediction | QM9 | Cv0 | 85 | |
| 3D Molecule Generation | QM9 (test) | Validity100 | 64 | |
| Molecule Generation | QM9 2014 (test) | Uniqueness994.8 | 58 | |
| Molecule Generation | QM9 | Validity Score1,000.2 | 56 | |
| Molecule Generation | QM9 2014 | Novelty Score206.5 | 56 | |
| Unconditional Molecule Generation | QM9 (test) | Validity100 | 54 | |
| Molecular graph generation | QM9 | Validity99.93 | 48 | |
| Quantum Property Prediction | QM9 | HOMO-LUMO Gap (Delta_epsilon)0.0035 | 42 | |
| 3D Molecule Generation | QM9 unconditional generation | Atom Stability99.1 | 42 | |
| Molecular Generation | QM9 | Validity100 | 40 | |
| Molecular Generation | QM9 (test) | Validity99.93 | 32 | |
| Molecular Property Prediction | QM9 out-of-sample (test) | MAE (mu)0.1 | 31 | |
| Molecular Property Optimization | QM9 frontier-orbital (test) | Mean Opt Value0.006 | 30 | |
| Molecular Energy Prediction | QM9 (test) | Energy (Hartrees)385.743 | 30 | |
| Molecular Inverse Design | QM9 | MAE0.036 | 30 | |
| HOMO prediction | QM9 | HOMO RMSE0.119 | 30 | |
| Molecular generation | QM9 | Validity99.85 | 26 | |
| Molecular Generation | QM9 | QED61.9 | 25 | |
| LUMO property prediction | QM9 (test) | RMSE0.146 | 24 | |
| HOMO property prediction | QM9 (test) | RMSE0.119 | 24 | |
| Molecular Property Regression | QM9 Zpve (test) | MAE1.62 | 24 | |
| Molecular Property Regression | QM9 U0 (test) | MAE14.3 | 24 | |
| Controllable Molecule Generation | QM9 (test) | Alpha MAE (Bohr^3)0.1 | 22 | |
| Surrogate detection under model extraction attack | QM9 | AUC100 | 20 |
Showing 25 of 199 rows
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