MD22
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Interatomic Potential Prediction | MD22 Double-walled nanotube (test) | Energy MAE0.116 | 8 | |
| Interatomic Potential Prediction | MD22 Buckyball catcher (test) | Energy MAE0.112 | 8 | |
| Interatomic Potential Prediction | MD22 AT-AT-CG-CG (test) | Energy MAE0.042 | 8 | |
| Interatomic Potential Prediction | MD22 AT-AT (test) | Energy MAE0.056 | 8 | |
| Interatomic Potential Prediction | MD22 Stachyose (test) | Energy MAE0.053 | 8 | |
| Interatomic Potential Prediction | MD22 DHA (test) | Energy MAE0.068 | 8 | |
| Interatomic Potential Prediction | MD22 Ac-Ala3-NHMe (test) | Energy MAE0.064 | 8 | |
| 3D Dynamics Prediction | MD22 Ac-Ala3-NHMe (test) | F-MSE (S2S)88.3 | 5 | |
| 3D Dynamics Prediction | MD22 stachyose (test) | F-MSE (S2S)30 | 5 | |
| SCF iteration reduction | MD22 In-distribution | Relative Iteration Reduction (1 - RIC)40 | 3 | |
| Molecular Dynamics Inference | MD22 | Ac-Ala3-NHME Performance Score44.737 | 3 | |
| Molecular Dynamics (State-to-Trajectory) | MD22 Stachyose (test) | MSE0.1813 | 3 | |
| Molecular Dynamics (State-to-Trajectory) | MD22 DHA (test) | MSE966 | 3 | |
| Molecular Dynamics (State-to-Trajectory) | MD22 Ac-Ala3-NHME (test) | MSE0.0755 | 3 | |
| Molecular Dynamics (State-to-State) | MD22 Stachyose (test) | MSE (x10^-2)2,125 | 3 | |
| Molecular Dynamics (State-to-State) | MD22 DHA (test) | MSE (x10^-2)1,060 | 3 | |
| Molecular Dynamics (State-to-State) | MD22 Ac-Ala3-NHME (test) | MSE0.0965 | 3 | |
| Molecular Energy and Force Prediction | MD22 Ac-Ala3-NHMe | Energy MAE0.031 | 2 |
Showing 18 of 18 rows