Potential Energy Prediction on Aspirin
2.468MAEDiff+SVR
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| Diff+SVRFeat=Combo, # Parameters=169842023.11 | 2.468 | 3.226 | |
| SO3Net II# Parameters=341k2023.11 | 2.6 | 3.8 | |
| HGLET+SVRFeat=Combo, # Parameters=169842023.11 | 2.651 | 3.473 | |
| GHWT+SVRFeat=Combo, # Parameters=169842023.11 | 2.804 | 3.613 | |
| Diff+SVRFeat=Triangle, # Parameters=65122023.11 | 2.93 | 3.784 | |
| GHWT+SVRFeat=Triangle, # Parameters=65122023.11 | 3.01 | 3.883 | |
| HGLET+SVRFeat=Triangle, # Parameters=65122023.11 | 3.016 | 3.905 | |
| GHWT+SVRFeat=Edge, # Parameters=65122023.11 | 3.075 | 4.123 | |
| Diff+SVRFeat=Edge, # Parameters=37842023.11 | 3.132 | 4.144 | |
| HGLET+SVRFeat=Edge, # Parameters=37842023.11 | 3.135 | 4.129 | |
| PaiNN# Parameters=341k2023.11 | 3.8 | 5.9 | |
| SO3Net I# Parameters=283k2023.11 | 3.8 | 5.7 | |
| GHWT+SVRFeat=Pyramid, # Parameters=57642023.11 | 3.842 | 4.964 | |
| Diff+SVRFeat=Pyramid, # Parameters=57642023.11 | 3.857 | 4.937 | |
| HGLET+SVRFeat=Pyramid, # Parameters=57642023.11 | 3.876 | 4.976 | |
| Diff+SVRFeat=Node, # Parameters=9242023.11 | 4.856 | 6.181 | |
| HGLET+SVRFeat=Node, # Parameters=9242023.11 | 4.884 | 6.215 | |
| GHWT+SVRFeat=Node, # Parameters=9242023.11 | 4.928 | 6.213 | |
| SchNet# Parameters=432k2023.11 | 13.5 | 18.3 |