Energy Prediction on MD17 Aspirin
0.12MAE (kcal/mol)SchNet
Evaluation results
| Method | Links | |
|---|---|---|
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.12 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.12 | |
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.12 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.13 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.159 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.167 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.182 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.19 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.204 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.23 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.37 |