Quantum Chemical Prediction on PCQM4M v2 (val)
0.0603MAEDeMol
Evaluation Results
| Method | Links | |
|---|---|---|
| DeMol# param.=186M, fine-tuning=none2026.02 | 0.0603 | |
| TGT-At# param.=203M2026.02 | 0.0671 | |
| Uni-Mol+# param.=77M, # layers=182023.03 | 0.0693 | |
| Unimol+# param.=77M2026.02 | 0.0693 | |
| Uni-Mol+# param.=52.4M, # layers=122023.03 | 0.0696 | |
| Uni-Mol+# param.=27.7M, # layers=62023.03 | 0.0714 | |
| Transformer-M# param.=69M, # layers=182023.03 | 0.0772 | |
| Transformer-M# param.=69M2026.02 | 0.0772 | |
| GPS++# param.=44.3M, # layers=162023.03 | 0.0778 | |
| GPS++# param.=44.3M, ensemble=single model2026.02 | 0.0778 | |
| Transformer-M# param.=47.1M, # layers=122023.03 | 0.0787 | |
| Transformer-M#param.=47.1M2022.10 | 0.0787 | |
| GEM-2# param.=32.1M, # layers=122023.03 | 0.0793 | |
| GEM-2# param.=32.1M2026.02 | 0.0793 | |
| GraphGPSDEEP# param.=13.8M, # layers=162023.03 | 0.0852 | |
| GraphGPS_DEEP# param.=13.8M2026.02 | 0.0852 | |
| GraphGPSBASE# param.=19.4M, # layers=102023.03 | 0.0858 | |
| GraphGPS-BASE#param.=19.4M2022.10 | 0.0858 | |
| GraphGPS_BASE# param.=19.4M2026.02 | 0.0858 | |
| Graphormer# param.=47.1M, # layers=122023.03 | 0.0864 | |
| Graphormer#param.=47.1M2022.10 | 0.0864 | |
| Graphormer# param.=47.1M2026.02 | 0.0864 | |
| GRPE-Large#Params=118.3M, virtual_node=false2022.01 | 0.0866 | |
| GRPELARGE# param.=46.2M, # layers=182023.03 | 0.0867 | |
| GRPE-LARGE#param.=46.2M2022.10 | 0.0867 | |
| GRPE_LARGE# param.=46.2M2026.02 | 0.0867 | |
| EGT# param.=89.3M, # layers=242023.03 | 0.0869 | |
| EGT#param.=89.3M2022.10 | 0.0869 | |
| EGT-Large#Params=89.3M, virtual_node=false2022.01 | 0.0869 | |
| EGT# param.=89.3M2026.02 | 0.0869 | |
| EGT-Medium#Params=47.4M, virtual_node=false2022.01 | 0.0881 | |
| GRPEBASE# param.=46.2M, # layers=122023.03 | 0.089 | |
| GRPE-BASE#param.=46.2M2022.10 | 0.089 | |
| GRPE-Standard#Params=46.2M, virtual_node=false2022.01 | 0.089 | |
| GRPE_BASE# param.=46.2M2026.02 | 0.089 | |
| TokenGT# param.=48.5M, # layers=122023.03 | 0.091 | |
| TokenGT#param.=48.5M2022.10 | 0.091 | |
| TokenGT# param.=48.5M2026.02 | 0.091 | |
| CoAtGIN#param.=5.2M2022.10 | 0.0933 | |
| GraphGPSSMALL# param.=6.2M, # layers=52023.03 | 0.0938 | |
| GraphGPS-SMALL#param.=6.2M2022.10 | 0.0938 | |
| GraphGPS_SMALL# param.=6.2M2026.02 | 0.0938 | |
| DeeperGCN-VN# param.=25.5M, # layers=122023.03 | 0.1021 | |
| DeeperGCN-VN#param.=25.5M, implementation=re-implemented by authors2022.10 | 0.1021 | |
| DeeperGCN-VN# param.=25.5M2026.02 | 0.1021 | |
| GIN-VN# param.=6.7M2023.03 | 0.1083 | |
| GIN-VN#param.=6.7M2022.10 | 0.1083 | |
| GIN-VN#Params=6.7M, virtual_node=true2022.01 | 0.1083 | |
| GIN-VN# param.=6.7M2026.02 | 0.1083 | |
| GCN-VN# param.=4.9M2023.03 | 0.1153 | |
| GCN-VN#param.=4.9M2022.10 | 0.1153 | |
| GCN-VN#Params=4.9M, virtual_node=true2022.01 | 0.1153 | |
| GCN-VN# param.=4.9M2026.02 | 0.1153 | |
| GINE-VN# param.=13.2M2023.03 | 0.1167 | |
| GINE-VN#param.=13.2M, implementation=re-implemented by authors2022.10 | 0.1167 | |
| GINE-VN# param.=13.2M2026.02 | 0.1167 | |
| GIN# param.=3.8M2023.03 | 0.1195 | |
| GIN#param.=3.8M2022.10 | 0.1195 | |
| GIN#Params=3.8M, virtual_node=false2022.01 | 0.1195 | |
| GIN# param.=3.8M2026.02 | 0.1195 | |
| MPNN + Virtual NodeNumber of Layers=50, Using Noisy Nodes=Yes2021.06 | 0.1218 | |
| Graphormer2021.06 | 0.1234 | |
| MPNN + Virtual NodeNumber of Layers=50, Using Noisy Nodes=No2021.06 | 0.1236 | |
| MPNN + Virtual NodeNumber of Layers=16, Using Noisy Nodes=Yes2021.06 | 0.1249 | |
| GAPE + RWPEArchitecture=Transformer, Edge Features=None2025.05 | 0.125 | |
| GAPEArchitecture=Transformer, Edge Features=None2025.05 | 0.133 | |
| GPSEArchitecture=Transformer, Edge Features=None2025.05 | 0.135 | |
| SignNetArchitecture=Transformer, Edge Features=None2025.05 | 0.137 | |
| GCN# param.=2.0M2023.03 | 0.1379 | |
| GCN#param.=2.0M2022.10 | 0.1379 | |
| GCN#Params=2.0M, virtual_node=false2022.01 | 0.1379 | |
| GCN# param.=2.0M2026.02 | 0.1379 | |
| LAPArchitecture=Transformer, Edge Features=None2025.05 | 0.155 | |
| RWPEArchitecture=Transformer, Edge Features=None2025.05 | 0.158 | |
| ABS-LAPArchitecture=Transformer, Edge Features=None2025.05 | 0.162 | |
| MLP-Fingerprint# param.=16.1M2023.03 | 0.1735 | |
| MLP-Fingerprint# param.=16.1M2026.02 | 0.1735 | |
| MLP-Fingerprint#param.=16.1M2022.10 | 0.1753 | |
| R-LAPArchitecture=Transformer, Edge Features=None2025.05 | 0.191 | |
| NoneArchitecture=Transformer, Edge Features=None2025.05 | 0.236 | |
| TGT-At#Param=203M, RDKit coordinate usage=true2024.02 | 67.1 | |
| TGT-Ag#Param=192M, RDKit coordinate usage=true2024.02 | 67.9 | |
| TGT-Agx2#Param=95M, RDKit coordinate usage=true2024.02 | 68.2 | |
| TGT-At#Param=203M, RDKit coordinate usage=false2024.02 | 68.6 | |
| EGT#Param=189M, Two-stage training=true, RDKit coordinate usage=true2024.02 | 69 | |
| Uni-Mol+#Param=77M, RDKit coordinate usage=true2024.02 | 69.3 | |
| Transformer-M#Param=69M2024.02 | 77.2 | |
| GPS++#Param=44.3M2024.02 | 77.8 | |
| GEM-2#Param=32.1M, RDKit coordinate usage=true2024.02 | 79.3 | |
| GraphGPS#Param=13.8M2024.02 | 85.2 | |
| EGT#Param=89.3M2024.02 | 85.7 | |
| Graphormer#Param=47.1M2024.02 | 86.4 | |
| GRPE#Param=118.3M2024.02 | 86.7 | |
| TokenGT#Param=48.5M2024.02 | 91 | |
| DeeperGCN-VN#Param=25.5M, Virtual Nodes=true2024.02 | 102.1 | |
| GIN-VN#Param=6.7M, Virtual Nodes=true2024.02 | 108.3 | |
| GCN-VN#Param=4.9M, Virtual Nodes=true2024.02 | 115.3 | |
| GINE-VN#Param=13.2M, Virtual Nodes=true2024.02 | 116.7 |