Molecular Dynamics Force Prediction on MD17 50k samples
0.02Error (Aspirin)GDML
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GDMLuse domain-specific information=true, training samples=50k2021.06 | 0.02 | 0.24 | 0.09 | 0.09 | 0.03 | 0.03 | 0.05 | 0.03 | 0.073 | |
| PhysNet-ens5use domain-specific information=true, training samples=50k, ensemble size=52021.06 | 0.04 | 0.14 | 0.02 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.044 | |
| PhysNetuse domain-specific information=true, training samples=50k2021.06 | 0.06 | 0.15 | 0.03 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.053 | |
| SpinConvuse domain-specific information=false, training samples=50k, representation=8x8 grid-based spherical representation2021.06 | 0.07 | 0.17 | 0.02 | 0.04 | 0.04 | 0.05 | 0.03 | 0.03 | 0.058 | |
| DimeNetuse domain-specific information=false, training samples=50k, training mode=in-house training2021.06 | 0.09 | 0.15 | 0.03 | 0.04 | 0.06 | 0.09 | 0.05 | 0.04 | 0.069 | |
| SchNetuse domain-specific information=false, training samples=50k2021.06 | 0.33 | 0.17 | 0.05 | 0.08 | 0.11 | 0.19 | 0.09 | 0.11 | 0.141 |