Energy and force prediction on MD17 Toluene (test)
0.09Energy MAE (kcal/mol)SchNet
Evaluation results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.09 | 0.09 | |
| SchNetN_train=50k, Training data=Energy & forces2017.09 | 0.09 | — | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.12 | 0.24 | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.12 | 0.57 | |
| SchNetN_train=1k, Training data=Energy & forces2017.09 | 0.12 | — | |
| GDMLN_train=1k, Training data=Energy & forces2017.09 | 0.12 | — | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.16 | — | |
| SchNetN_train=50k, Training data=Energy2017.09 | 0.16 | — | |
| DTNNTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.18 | 1.79 | |
| DTNNN_train=50k, Training data=Energy2017.09 | 0.18 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 2.95 | 22.31 | |
| SchNetN_train=1k, Training data=Energy2017.09 | 2.95 | — |