Molecular Property Prediction on MD17 Naphthalene
0.061MAE Forces (kcal/mol/Å)ET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ETTraining Samples=1000, Evaluation=Averaged over three random splits2022.02 | 0.061 | 0.085 | |
| PaiNNTraining Samples=10002022.02 | 0.077 | 0.116 | |
| NequIPTraining Samples=10002022.02 | 0.097 | — | |
| DimeNetTraining Samples=10002022.02 | 0.215 | 0.122 | |
| PhysNetTraining Samples=10002022.02 | 0.31 | 0.142 | |
| SchNetTraining Samples=10002022.02 | 0.58 | 0.16 |