Molecular Property Prediction on MD17 Ethanol
0.109MAE Forces (kcal/mol/Å)ET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ETTraining Samples=1000, Evaluation=Averaged over three random splits2022.02 | 0.109 | 0.052 | |
| PhysNetTraining Samples=10002022.02 | 0.16 | 0.059 | |
| NequIPTraining Samples=10002022.02 | 0.208 | — | |
| PaiNNTraining Samples=10002022.02 | 0.224 | 0.064 | |
| DimeNetTraining Samples=10002022.02 | 0.23 | 0.064 | |
| SchNetTraining Samples=10002022.02 | 0.39 | 0.08 |