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ResearchFormerly WizWand

Potential Energy Prediction on Aspirin

2.468MAEDiff+SVR
2.026725.005367.98410.96264Nov 17, 2023
Updated 7mo ago

Evaluation results

MethodLinks
Diff+SVRFeat=Combo, # Parameters=169842023.112.4683.226
SO3Net II# Parameters=341k2023.112.63.8
HGLET+SVRFeat=Combo, # Parameters=169842023.112.6513.473
GHWT+SVRFeat=Combo, # Parameters=169842023.112.8043.613
Diff+SVRFeat=Triangle, # Parameters=65122023.112.933.784
GHWT+SVRFeat=Triangle, # Parameters=65122023.113.013.883
HGLET+SVRFeat=Triangle, # Parameters=65122023.113.0163.905
GHWT+SVRFeat=Edge, # Parameters=65122023.113.0754.123
Diff+SVRFeat=Edge, # Parameters=37842023.113.1324.144
HGLET+SVRFeat=Edge, # Parameters=37842023.113.1354.129
PaiNN# Parameters=341k2023.113.85.9
SO3Net I# Parameters=283k2023.113.85.7
GHWT+SVRFeat=Pyramid, # Parameters=57642023.113.8424.964
Diff+SVRFeat=Pyramid, # Parameters=57642023.113.8574.937
HGLET+SVRFeat=Pyramid, # Parameters=57642023.113.8764.976
Diff+SVRFeat=Node, # Parameters=9242023.114.8566.181
HGLET+SVRFeat=Node, # Parameters=9242023.114.8846.215
GHWT+SVRFeat=Node, # Parameters=9242023.114.9286.213
SchNet# Parameters=432k2023.1113.518.3