MD22
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Force and Energy Prediction | MD22 Ac-Ala3-NHMe + AT-AT | Force Error0.96 | 19 | |
| Force and Energy Prediction | MD22 DHA + Stachyose | Force MAE0.91 | 16 | |
| Molecular Force and Energy Prediction | MD22 | R^2 (Force)0.995 | 14 | |
| Force Prediction | MD22 | Force RMSE (kcal/mol/Å)1.503 | 14 | |
| Graph Neural Force Field Merging | MD22 | Merging Time (s)295.51 | 12 | |
| Force Prediction | MD22 | Force MAE (kcal/mol/Å)0.8888 | 12 | |
| Model Merging Efficiency | MD22 | Execution Time (s)550.1 | 12 | |
| Force Prediction | MD22 3-Task Mix | Force MAE0.8888 | 10 | |
| Graph Neural Force Field Prediction | MD22 Ac-Ala3+AT-AT | Force RMSE1.245 | 10 | |
| Merging of Graph Neural Force Fields | MD22 3-Task Mix | Training Time (s)22.64 | 8 | |
| Merging of Graph Neural Force Fields | MD22 DHA + Stachyose | Training Time (s)18.93 | 8 | |
| Merging of Graph Neural Force Fields | MD22 Ac-Ala3 + AT-AT | Training Time (s)12.32 | 8 | |
| 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 | |
| Rollout Simulation | MD22 Ac-Ala3+DHA+Stach | Energy Variance0 | 7 | |
| Rollout Simulation | MD22 Ac-Ala3+AT-AT | Energy Variance (EV)0 | 7 | |
| Molecular Dynamics Rollout | MD22 Ac-Ala3-NHMe + DHA + Stachyose | Flow Variance (FV)0.999 | 7 | |
| Molecular Dynamics Rollout | MD22 Ac-Ala3-NHMe + AT-AT | FV99.9 | 7 | |
| Molecular Dynamics Rollout RDF Comparison | MD22 Ac-Ala3+DHA | JSD0.0006 | 7 | |
| Molecular Dynamics Rollout RDF Comparison | MD22 (Ac-Ala3+AT) | JSD0.0013 | 7 |
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