rMD17
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Force Prediction | rMD17 | Force RMSE (kcal/mol/Å)1.191 | 21 | |
| Energy and Force Prediction | rMD17 (test) | Energy (meV) - Aspirin1.6 | 16 | |
| Energy prediction | rMD17 revised (test) | Aspirin Energy19.5 | 8 | |
| Graph Neural Force Field Prediction | rMD17 Aspirin+Uracil | Force RMSE1.69 | 7 | |
| Force Prediction | rMD17 5-Task Mix revised (test) | Force MAE (kcal/mol/Å)0.846 | 6 | |
| Force Prediction | rMD17 Aspirin + Uracil revised (test) | Force MAE (kcal/mol/Å)1.013 | 6 | |
| Energy and Force Prediction | rMD17 Uracil | Energy MAE (meV)3.1 | 5 | |
| Energy and Force Prediction | rMD17 Toluene | Energy MAE (meV)2.1 | 5 | |
| Energy and Force Prediction | rMD17 Salicylic acid | Energy MAE (meV)4.5 | 5 | |
| Energy and Force Prediction | rMD17 Paracetamol | Energy MAE (meV)6.7 | 5 | |
| Energy and Force Prediction | rMD17 Naphthalene | Energy MAE (meV)2.1 | 5 | |
| Energy and Force Prediction | rMD17 Malonaldehyde | Energy MAE (meV)6.7 | 5 | |
| Energy and Force Prediction | rMD17 Aspirin | Energy MAE (meV)10.8 | 5 | |
| Graph Neural Force Field Prediction | rMD17 Ethanol + Malonaldehyde + Aspirin | Joint FT (s)1,396.37 | 1 |
Showing 14 of 14 rows