Quantum Chemical Prediction on PCQM4M v2 (test-dev)
0.0705MAEUni-Mol+
Evaluation Results
| Method | Links | |
|---|---|---|
| Uni-Mol+# param.=77M, # layers=182023.03 | 0.0705 | |
| GPS++# param.=44.3M, # layers=162023.03 | 0.072 | |
| Transformer-M# param.=69M, # layers=182023.03 | 0.0782 | |
| GEM-2# param.=32.1M, # layers=122023.03 | 0.0806 | |
| GraphGPSDEEP# param.=13.8M, # layers=162023.03 | 0.0862 | |
| EGT# param.=89.3M, # layers=242023.03 | 0.0872 | |
| EGT-Large#Params=89.3M, virtual_node=false2022.01 | 0.0872 | |
| GRPELARGE# param.=46.2M, # layers=182023.03 | 0.0876 | |
| GRPE-Standard#Params=46.2M, virtual_node=false2022.01 | 0.0898 | |
| TokenGT# param.=48.5M, # layers=122023.03 | 0.0919 | |
| GIN-VN# param.=6.7M2023.03 | 0.1084 | |
| GIN-VN#Params=6.7M, virtual_node=true2022.01 | 0.1084 | |
| GCN-VN# param.=4.9M2023.03 | 0.1152 | |
| GCN-VN#Params=4.9M, virtual_node=true2022.01 | 0.1152 | |
| GIN# param.=3.8M2023.03 | 0.1218 | |
| GIN#Params=3.8M, virtual_node=false2022.01 | 0.1218 | |
| GCN# param.=2.0M2023.03 | 0.1398 | |
| GCN#Params=2.0M, virtual_node=false2022.01 | 0.1398 | |
| MLP-Fingerprint# param.=16.1M2023.03 | 0.176 | |
| TGT-At#Param=203M, RDKit coordinate usage=true2024.02 | 68.3 | |
| TGT-At#Param=203M, RDKit coordinate usage=false2024.02 | 69.8 | |
| Uni-Mol+#Param=77M, RDKit coordinate usage=true2024.02 | 70.5 | |
| GPS++#Param=44.3M2024.02 | 72 | |
| Transformer-M#Param=69M2024.02 | 78.2 | |
| GEM-2#Param=32.1M, RDKit coordinate usage=true2024.02 | 80.6 | |
| GraphGPS#Param=13.8M2024.02 | 86.2 | |
| EGT#Param=89.3M2024.02 | 86.2 | |
| GRPE#Param=118.3M2024.02 | 87.6 | |
| TokenGT#Param=48.5M2024.02 | 91.9 | |
| GIN-VN#Param=6.7M, Virtual Nodes=true2024.02 | 108.4 | |
| GCN-VN#Param=4.9M, Virtual Nodes=true2024.02 | 115.2 |