Molecular energy and force prediction on ISO17 (unknown molecules unknown conformation)
2.4Energy MAE (kcal/mol)SchNet
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SchNetTraining targets=energy+forces2017.06 | 2.4 | 2.18 | |
| SchNet2019.02 | 2.4 | 2.18 | |
| PhysNet-ens5ensemble=5 models2019.02 | 2.86 | 1.13 | |
| PhysNetruns=average of 52019.02 | 2.94 | 1.38 | |
| SchNetTraining targets=energy2017.06 | 3.11 | 5.71 | |
| mean predictor2017.06 | 15.51 | 19.15 |