Energy and force prediction on MD17 Malonaldehyde (test)
0.08Energy MAESchNet
Evaluation results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining Examples (N)=50,000, Training Signal=Energy and forces2017.06 | 0.08 | 0.08 | |
| SchNetN_train=50k, Training data=Energy & forces2017.09 | 0.08 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy and forces2017.06 | 0.13 | 0.66 | |
| SchNetTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.13 | — | |
| SchNetN_train=1k, Training data=Energy & forces2017.09 | 0.13 | — | |
| SchNetN_train=50k, Training data=Energy2017.09 | 0.13 | — | |
| GDMLTraining Examples (N)=1,000, Training Signal=Forces only2017.06 | 0.16 | 0.8 | |
| GDMLN_train=1k, Training data=Energy & forces2017.09 | 0.16 | — | |
| DTNNTraining Examples (N)=50,000, Training Signal=Energy only2017.06 | 0.19 | 1.51 | |
| DTNNN_train=50k, Training data=Energy2017.09 | 0.19 | — | |
| SchNetTraining Examples (N)=1,000, Training Signal=Energy only2017.06 | 2.03 | 20.41 | |
| SchNetN_train=1k, Training data=Energy2017.09 | 2.03 | — |