Molecular Property Prediction on MD17 Malondialdehyde
0.169MAE Forces (kcal/mol/Å)ET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ETTraining Samples=1000, Evaluation=Averaged over three random splits2022.02 | 0.169 | 0.077 | |
| PhysNetTraining Samples=10002022.02 | 0.319 | 0.094 | |
| PaiNNTraining Samples=10002022.02 | 0.319 | 0.091 | |
| NequIPTraining Samples=10002022.02 | 0.337 | — | |
| DimeNetTraining Samples=10002022.02 | 0.383 | 0.104 | |
| SchNetTraining Samples=10002022.02 | 0.66 | 0.13 |