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ResearchFormerly WizWand

Quantum Chemical Prediction on PCQM4M v2 (val)

0.0603MAEDeMol
-4.60528826.88743158.3801589.872869Jun 15, 2021Mar 28, 2022Jan 9, 2023Oct 22, 2023Aug 4, 2024May 17, 2025Feb 28, 2026
Updated 4mo ago

Evaluation results

MethodLinks
DeMol# param.=186M, fine-tuning=none2026.020.0603
TGT-At# param.=203M2026.020.0671
Uni-Mol+# param.=77M, # layers=182023.030.0693
Unimol+# param.=77M2026.020.0693
Uni-Mol+# param.=52.4M, # layers=122023.030.0696
Uni-Mol+# param.=27.7M, # layers=62023.030.0714
Transformer-M# param.=69M, # layers=182023.030.0772
Transformer-M# param.=69M2026.020.0772
GPS++# param.=44.3M, # layers=162023.030.0778
GPS++# param.=44.3M, ensemble=single model2026.020.0778
Transformer-M# param.=47.1M, # layers=122023.030.0787
Transformer-M#param.=47.1M2022.100.0787
GEM-2# param.=32.1M, # layers=122023.030.0793
GEM-2# param.=32.1M2026.020.0793
GraphGPSDEEP# param.=13.8M, # layers=162023.030.0852
GraphGPS_DEEP# param.=13.8M2026.020.0852
GraphGPSBASE# param.=19.4M, # layers=102023.030.0858
GraphGPS-BASE#param.=19.4M2022.100.0858
GraphGPS_BASE# param.=19.4M2026.020.0858
Graphormer# param.=47.1M, # layers=122023.030.0864
Graphormer#param.=47.1M2022.100.0864
Graphormer# param.=47.1M2026.020.0864
GRPE-Large#Params=118.3M, virtual_node=false2022.010.0866
GRPELARGE# param.=46.2M, # layers=182023.030.0867
GRPE-LARGE#param.=46.2M2022.100.0867
GRPE_LARGE# param.=46.2M2026.020.0867
EGT# param.=89.3M, # layers=242023.030.0869
EGT#param.=89.3M2022.100.0869
EGT-Large#Params=89.3M, virtual_node=false2022.010.0869
EGT# param.=89.3M2026.020.0869
EGT-Medium#Params=47.4M, virtual_node=false2022.010.0881
GRPEBASE# param.=46.2M, # layers=122023.030.089
GRPE-BASE#param.=46.2M2022.100.089
GRPE-Standard#Params=46.2M, virtual_node=false2022.010.089
GRPE_BASE# param.=46.2M2026.020.089
TokenGT# param.=48.5M, # layers=122023.030.091
TokenGT#param.=48.5M2022.100.091
TokenGT# param.=48.5M2026.020.091
CoAtGIN#param.=5.2M2022.100.0933
GraphGPSSMALL# param.=6.2M, # layers=52023.030.0938
GraphGPS-SMALL#param.=6.2M2022.100.0938
GraphGPS_SMALL# param.=6.2M2026.020.0938
DeeperGCN-VN# param.=25.5M, # layers=122023.030.1021
DeeperGCN-VN#param.=25.5M, implementation=re-implemented by authors2022.100.1021
DeeperGCN-VN# param.=25.5M2026.020.1021
GIN-VN# param.=6.7M2023.030.1083
GIN-VN#param.=6.7M2022.100.1083
GIN-VN#Params=6.7M, virtual_node=true2022.010.1083
GIN-VN# param.=6.7M2026.020.1083
GCN-VN# param.=4.9M2023.030.1153
GCN-VN#param.=4.9M2022.100.1153
GCN-VN#Params=4.9M, virtual_node=true2022.010.1153
GCN-VN# param.=4.9M2026.020.1153
GINE-VN# param.=13.2M2023.030.1167
GINE-VN#param.=13.2M, implementation=re-implemented by authors2022.100.1167
GINE-VN# param.=13.2M2026.020.1167
GIN# param.=3.8M2023.030.1195
GIN#param.=3.8M2022.100.1195
GIN#Params=3.8M, virtual_node=false2022.010.1195
GIN# param.=3.8M2026.020.1195
MPNN + Virtual NodeNumber of Layers=50, Using Noisy Nodes=Yes2021.060.1218
Graphormer2021.060.1234
MPNN + Virtual NodeNumber of Layers=50, Using Noisy Nodes=No2021.060.1236
MPNN + Virtual NodeNumber of Layers=16, Using Noisy Nodes=Yes2021.060.1249
GAPE + RWPEArchitecture=Transformer, Edge Features=None2025.050.125
GAPEArchitecture=Transformer, Edge Features=None2025.050.133
GPSEArchitecture=Transformer, Edge Features=None2025.050.135
SignNetArchitecture=Transformer, Edge Features=None2025.050.137
GCN# param.=2.0M2023.030.1379
GCN#param.=2.0M2022.100.1379
GCN#Params=2.0M, virtual_node=false2022.010.1379
GCN# param.=2.0M2026.020.1379
LAPArchitecture=Transformer, Edge Features=None2025.050.155
RWPEArchitecture=Transformer, Edge Features=None2025.050.158
ABS-LAPArchitecture=Transformer, Edge Features=None2025.050.162
MLP-Fingerprint# param.=16.1M2023.030.1735
MLP-Fingerprint# param.=16.1M2026.020.1735
MLP-Fingerprint#param.=16.1M2022.100.1753
R-LAPArchitecture=Transformer, Edge Features=None2025.050.191
NoneArchitecture=Transformer, Edge Features=None2025.050.236
TGT-At#Param=203M, RDKit coordinate usage=true2024.0267.1
TGT-Ag#Param=192M, RDKit coordinate usage=true2024.0267.9
TGT-Agx2#Param=95M, RDKit coordinate usage=true2024.0268.2
TGT-At#Param=203M, RDKit coordinate usage=false2024.0268.6
EGT#Param=189M, Two-stage training=true, RDKit coordinate usage=true2024.0269
Uni-Mol+#Param=77M, RDKit coordinate usage=true2024.0269.3
Transformer-M#Param=69M2024.0277.2
GPS++#Param=44.3M2024.0277.8
GEM-2#Param=32.1M, RDKit coordinate usage=true2024.0279.3
GraphGPS#Param=13.8M2024.0285.2
EGT#Param=89.3M2024.0285.7
Graphormer#Param=47.1M2024.0286.4
GRPE#Param=118.3M2024.0286.7
TokenGT#Param=48.5M2024.0291
DeeperGCN-VN#Param=25.5M, Virtual Nodes=true2024.02102.1
GIN-VN#Param=6.7M, Virtual Nodes=true2024.02108.3
GCN-VN#Param=4.9M, Virtual Nodes=true2024.02115.3
GINE-VN#Param=13.2M, Virtual Nodes=true2024.02116.7