Molecular Property Prediction on MOLPCBA OGB (test)
31.67AP (Test)TGT-Ag + TGT-At-DP
Evaluation results
| Method | Links | |
|---|---|---|
| TGT-Ag + TGT-At-DP#Param=47M, Input features=TGT-At-DP predicted coordinates2024.02 | 31.67 | |
| GRPE-Large#Params=118.3M, Fine-tuning=true, Pre-training=PCQM4M2022.01 | 31.5 | |
| TGT-Ag + RDKit#Param=47M, Input features=RDKit coordinates2024.02 | 31.44 | |
| Graphormer-FLAG#Param=119.5M, Pre-trained=true2024.02 | 31.4 | |
| Graphormer-FLAG#param.=47.0M, additional molecular features=false2021.06 | 31.39 | |
| Graphormer-FLAG#Params=119.5M, Fine-tuning=true, Pre-training=PCQM4M2022.01 | 31.39 | |
| EGT + TGT-At-DP#Param=47M, Input features=TGT-At-DP predicted coordinates2024.02 | 31.12 | |
| EGT + RDKit#Param=47M, Input features=RDKit coordinates2024.02 | 31.09 | |
| GRPE-Standard#Params=46.2M, Fine-tuning=true, Pre-training=PCQM4M2022.01 | 30.77 | |
| GINE#Params=6.1M2022.01 | 29.79 | |
| EGT#Param=110.8M, Pre-trained=true2024.02 | 29.61 | |
| EGT-Large#Params=110.8M, Fine-tuning=true, Pre-training=PCQM4M2022.01 | 29.61 | |
| PHC-GNN#Param=1.69M2024.02 | 29.47 | |
| PHC-GNN# PARAMS=1,169K2021.03 | 29.47 | |
| PHC-GNN#Params=1.7M2022.01 | 29.47 | |
| GINE-VN#Param=6.15M2024.02 | 29.17 | |
| GIN-VN#Param=3.4M2024.02 | 29.02 | |
| GIN#Params=3.4M, Fine-tuning=true, Pre-training=PCQM4M2022.01 | 29.02 | |
| DGN#Param=6.73M2024.02 | 28.85 | |
| DGN# PARAMS=6,732K2021.03 | 28.85 | |
| DGN#Params=6.7M2022.01 | 28.85 | |
| DeeperGCN-VN-FLAG#Param=6.55M2024.02 | 28.42 | |
| DEEPERGCN+FLAG# PARAMS=5,550K, Virtual-node=true2021.03 | 28.42 | |
| DeeperGCN+FLAG#Params=5.6M2022.01 | 28.42 | |
| PNA#Param=6.55M2024.02 | 28.38 | |
| PNA# PARAMS=6,550K2021.03 | 28.38 | |
| GIN+FLAG# PARAMS=3,374K, Virtual-node=true2021.03 | 28.34 | |
| DEEPERGCN# PARAMS=5,550K, Virtual-node=true2021.03 | 27.81 | |
| Hierarchical Inter-Message Passing2020.06 | 27.39 | |
| GIN# PARAMS=3,374K, Virtual-node=true2021.03 | 27.03 | |
| GCN# PARAMS=2,017K, Virtual-node=true2021.03 | 24.24 | |
| GIN-E2020.06 | 22.17 | |
| GATEDGCN-E2020.06 | 20.77 | |
| GCN-E2020.06 | 19.83 | |
| GROVER#param.=48.8M, additional molecular features=true2021.06 | 16.77 | |
| GROVERLARGE#param.=107.7M, additional molecular features=true2021.06 | 13.05 |