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ResearchFormerly WizWand

Quantum Chemical Prediction on PCQM4M v2 (test-dev)

0.0705MAEUni-Mol+
-4.5346826.55028557.6352588.720215Jan 30, 2022Jun 2, 2022Oct 3, 2022Feb 3, 2023Jun 6, 2023Oct 7, 2023Feb 7, 2024
Updated 8mo ago

Evaluation results

MethodLinks
Uni-Mol+# param.=77M, # layers=182023.030.0705
GPS++# param.=44.3M, # layers=162023.030.072
Transformer-M# param.=69M, # layers=182023.030.0782
GEM-2# param.=32.1M, # layers=122023.030.0806
GraphGPSDEEP# param.=13.8M, # layers=162023.030.0862
EGT# param.=89.3M, # layers=242023.030.0872
EGT-Large#Params=89.3M, virtual_node=false2022.010.0872
GRPELARGE# param.=46.2M, # layers=182023.030.0876
GRPE-Standard#Params=46.2M, virtual_node=false2022.010.0898
TokenGT# param.=48.5M, # layers=122023.030.0919
GIN-VN# param.=6.7M2023.030.1084
GIN-VN#Params=6.7M, virtual_node=true2022.010.1084
GCN-VN# param.=4.9M2023.030.1152
GCN-VN#Params=4.9M, virtual_node=true2022.010.1152
GIN# param.=3.8M2023.030.1218
GIN#Params=3.8M, virtual_node=false2022.010.1218
GCN# param.=2.0M2023.030.1398
GCN#Params=2.0M, virtual_node=false2022.010.1398
MLP-Fingerprint# param.=16.1M2023.030.176
TGT-At#Param=203M, RDKit coordinate usage=true2024.0268.3
TGT-At#Param=203M, RDKit coordinate usage=false2024.0269.8
Uni-Mol+#Param=77M, RDKit coordinate usage=true2024.0270.5
GPS++#Param=44.3M2024.0272
Transformer-M#Param=69M2024.0278.2
GEM-2#Param=32.1M, RDKit coordinate usage=true2024.0280.6
GraphGPS#Param=13.8M2024.0286.2
EGT#Param=89.3M2024.0286.2
GRPE#Param=118.3M2024.0287.6
TokenGT#Param=48.5M2024.0291.9
GIN-VN#Param=6.7M, Virtual Nodes=true2024.02108.4
GCN-VN#Param=4.9M, Virtual Nodes=true2024.02115.2