Energy and force prediction on MD17 Benzene (test)
0.04Energy MAE (kcal/mol)DTNN
Evaluation results
| Method | Links | ||
|---|---|---|---|
| DTNNTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.04 | 1.23 | |
| DTNNN_train=50k, Training data=Energy2017.09 | 0.04 | — | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.07 | 0.23 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.07 | 0.17 | |
| GDMLN_train=1k, Training data=Energy & forces2017.09 | 0.07 | — | |
| SchNetN_train=50k, Training data=Energy & forces2017.09 | 0.07 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.08 | 0.31 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.08 | — | |
| SchNetN_train=1k, Training data=Energy & forces2017.09 | 0.08 | — | |
| SchNetN_train=50k, Training data=Energy2017.09 | 0.08 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 1.19 | 14.12 | |
| SchNetN_train=1k, Training data=Energy2017.09 | 1.19 | — |