Energy Prediction on MD17 Toluene
0.09MAE (kcal/mol)GDML
Evaluation Results
| Method | Links | |
|---|---|---|
| GDMLTraining Supervision=forces only, Training Set Size=50k2019.02 | 0.09 | |
| SchNetTraining Supervision=energies and forces, Training Set Size=50k2019.02 | 0.09 | |
| PaiNNTraining Supervision=forces only2021.02 | 0.095 | |
| PaiNNTraining Supervision=energies & forces2021.02 | 0.097 | |
| FCHL19Training Supervision=energies & forces2021.02 | 0.098 | |
| PhysNetTraining Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=averaged over five runs2019.02 | 0.1 | |
| PhysNet-ens5Training Supervision=energies and forces, Training Set Size=50k, Evaluation Mode=ensemble of five models2019.02 | 0.1 | |
| sGDMLTraining Supervision=forces only2021.02 | 0.1 | |
| PhysNetTraining Supervision=energies & forces2021.02 | 0.1 | |
| DimeNetTraining Supervision=energies & forces2021.02 | 0.102 | |
| SchNetTraining Supervision=energies & forces2021.02 | 0.12 | |
| HIP-NNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.14 | |
| DTNNTraining Supervision=energies only, Training Set Size=50k2019.02 | 0.18 |