Energy and force prediction on MD17 Salicylic acid (test)
0.1Energy MAE (kcal/mol)SchNet
Evaluation results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.1 | 0.19 | |
| SchNetN_train=50k, Training data=Energy & forces2017.09 | 0.1 | — | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.12 | 0.28 | |
| GDMLN_train=1k, Training data=Energy & forces2017.09 | 0.12 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.2 | 0.85 | |
| SchNetN_train=1k, Training data=Energy & forces2017.09 | 0.2 | — | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.25 | — | |
| SchNetN_train=50k, Training data=Energy2017.09 | 0.25 | — | |
| DTNNTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.41 | 3.72 | |
| DTNNN_train=50k, Training data=Energy2017.09 | 0.41 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 3.27 | 23.21 | |
| SchNetN_train=1k, Training data=Energy2017.09 | 3.27 | — |