Energy Prediction on MD17 Salicylic acid
0.1MAE (kcal/mol)SchNet
Evaluation Results
| Method | Links | |
|---|---|---|
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.1 | |
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.11 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.11 | |
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.11 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.114 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.114 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.116 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.12 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.126 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.134 | |
| HIP-NNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.2 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.2 | |
| DTNNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.41 |