Potential energy prediction on Paracetamol
1.4MAESO3Net II
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| SO3Net II# Parameters=341k2023.11 | 1.4 | 1.9 | |
| PaiNN# Parameters=341k2023.11 | 2.1 | 2.9 | |
| SO3Net I# Parameters=283k2023.11 | 2.2 | 3 | |
| Diff+SVRFeat=Combo, # Parameters=150042023.11 | 2.235 | 2.83 | |
| HGLET+SVRFeat=Combo, # Parameters=150042023.11 | 2.302 | 2.877 | |
| GHWT+SVRFeat=Combo, # Parameters=150042023.11 | 2.309 | 2.932 | |
| GHWT+SVRFeat=Edge, # Parameters=35642023.11 | 2.624 | 3.299 | |
| HGLET+SVRFeat=Edge, # Parameters=35642023.11 | 2.643 | 3.338 | |
| Diff+SVRFeat=Edge, # Parameters=35642023.11 | 2.715 | 3.418 | |
| Diff+SVRFeat=Triangle, # Parameters=58082023.11 | 2.77 | 3.596 | |
| GHWT+SVRFeat=Triangle, # Parameters=58082023.11 | 2.843 | 3.679 | |
| HGLET+SVRFeat=Triangle, # Parameters=58082023.11 | 2.896 | 3.709 | |
| GHWT+SVRFeat=Pyramid, # Parameters=47522023.11 | 3.928 | 4.916 | |
| Diff+SVRFeat=Pyramid, # Parameters=47522023.11 | 3.947 | 4.961 | |
| HGLET+SVRFeat=Pyramid, # Parameters=47522023.11 | 3.995 | 4.99 | |
| Diff+SVRFeat=Node, # Parameters=8802023.11 | 4.609 | 5.86 | |
| HGLET+SVRFeat=Node, # Parameters=8802023.11 | 4.723 | 5.964 | |
| GHWT+SVRFeat=Node, # Parameters=8802023.11 | 4.748 | 5.961 | |
| SchNet# Parameters=432k2023.11 | 8.4 | 11.2 |