QM9
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular property prediction | QM9 (test) | mu56 | 174 | |
| Molecular Property Prediction | QM9 | Cv0.021 | 70 | |
| Molecule Generation | QM9 2014 (test) | Uniqueness994.8 | 56 | |
| Molecule Generation | QM9 | Validity Score1,000.2 | 56 | |
| Molecule Generation | QM9 2014 | Novelty Score206.5 | 56 | |
| 3D Molecule Generation | QM9 (test) | Validity99.99 | 55 | |
| Molecular Property Prediction | QM9 out-of-sample (test) | MAE (mu)0.1 | 31 | |
| HOMO prediction | QM9 | HOMO RMSE0.119 | 30 | |
| Quantum Property Prediction | QM9 | Overall RMSE0.146 | 30 | |
| Molecular Generation | QM9 | Validity100 | 30 | |
| 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 | |
| Molecular property prediction | QM9 2014 (test) | Dipole Moment (mu)0.0529 | 20 | |
| substructure-conditioned molecule generation | QM9 (test) | Tanimoto Similarity86.2 | 19 | |
| Molecular energy prediction | QM9 | MAE0.14 | 19 | |
| Graph Regression | QM9 | Property 0 Value0.925 | 19 | |
| Molecule Generation | QM9 | Validity A99.1 | 18 | |
| Molecular Generation | QM9 (test) | Validity99.81 | 17 | |
| 3D Molecule Generation | QM9 unconditional generation | Atom Stability99.1 | 16 | |
| Molecular generation | QM9 | Validity99.8 | 15 | |
| Molecule Graph Generation | QM9 (test) | Validity99.1 | 14 |
Showing 25 of 103 rows