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ResearchFormerly WizWand

Potential energy prediction on Paracetamol

1.4MAESO3Net II
1.123.014.96.79Nov 17, 2023
Updated 7mo ago

Evaluation results

MethodLinks
SO3Net II# Parameters=341k2023.111.41.9
PaiNN# Parameters=341k2023.112.12.9
SO3Net I# Parameters=283k2023.112.23
Diff+SVRFeat=Combo, # Parameters=150042023.112.2352.83
HGLET+SVRFeat=Combo, # Parameters=150042023.112.3022.877
GHWT+SVRFeat=Combo, # Parameters=150042023.112.3092.932
GHWT+SVRFeat=Edge, # Parameters=35642023.112.6243.299
HGLET+SVRFeat=Edge, # Parameters=35642023.112.6433.338
Diff+SVRFeat=Edge, # Parameters=35642023.112.7153.418
Diff+SVRFeat=Triangle, # Parameters=58082023.112.773.596
GHWT+SVRFeat=Triangle, # Parameters=58082023.112.8433.679
HGLET+SVRFeat=Triangle, # Parameters=58082023.112.8963.709
GHWT+SVRFeat=Pyramid, # Parameters=47522023.113.9284.916
Diff+SVRFeat=Pyramid, # Parameters=47522023.113.9474.961
HGLET+SVRFeat=Pyramid, # Parameters=47522023.113.9954.99
Diff+SVRFeat=Node, # Parameters=8802023.114.6095.86
HGLET+SVRFeat=Node, # Parameters=8802023.114.7235.964
GHWT+SVRFeat=Node, # Parameters=8802023.114.7485.961
SchNet# Parameters=432k2023.118.411.2