Molecular Property Prediction on MD17 Toluene
0.067MAE Forces (kcal/mol/Å)ET
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ETTraining Samples=1000, Evaluation=Averaged over three random splits2022.02 | 0.067 | 0.074 | |
| PaiNNTraining Samples=10002022.02 | 0.094 | 0.095 | |
| NequIPTraining Samples=10002022.02 | 0.101 | — | |
| PhysNetTraining Samples=10002022.02 | 0.191 | 0.1 | |
| DimeNetTraining Samples=10002022.02 | 0.216 | 0.102 | |
| SchNetTraining Samples=10002022.02 | 0.57 | 0.12 |