Molecular Property Prediction (Regression) on MoleculeNet Regression Suite
0.0095QM8 MAESMI-TED289M (FT)
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| SMI-TED289M (FT)Evaluation Protocol=Fine-tuned, Parameters=289M2024.10 | 0.0095 | — | — | — | — | — | — | — | — | — | |
| FARM2024.10 | 0.0146 | — | — | — | — | 0.0046 | — | — | — | — | |
| UniMolFunctional Group Info=false2024.10 | 0.0156 | — | — | — | — | 0.0047 | — | — | — | — | |
| GEMFunctional Group Info=false2024.10 | 0.0163 | — | — | — | — | 0.0056 | — | — | — | — | |
| ChemRL-GEMPre-training=true2021.06 | 0.0171 | 0.798 | 1.877 | 0.66 | 58.9 | 0.0075 | — | — | — | — | |
| AttentiveFPPre-training=false2021.06 | 0.0179 | 0.877 | 2.073 | 0.721 | 72 | 0.0081 | — | — | — | — | |
| SMI-TED289M (Frozen)Evaluation Protocol=Frozen, Parameters=289M2024.10 | 0.0179 | — | — | — | — | — | — | — | — | — | |
| GROVERFunctional Group Info=false2024.10 | 0.0182 | — | — | — | — | 0.0072 | — | — | — | — | |
| MolCLRFunctional Group Info=true2024.10 | 0.0185 | — | — | — | — | 0.0048 | — | — | — | — | |
| D-MPNNPre-training=false2021.06 | 0.019 | 1.05 | 2.082 | 0.683 | 103.5 | 0.0081 | — | — | — | — | |
| PretrainGNNPre-training=true2021.06 | 0.02 | 1.1 | 2.764 | 0.817 | 113.2 | 0.0092 | — | — | — | — | |
| N-GramPre-training=true, Downstream model=XGBoost2021.06 | 0.0215 | 1.083 | 5.061 | 0.739 | 81.9 | 0.0096 | — | — | — | — | |
| GROVERPre-training=true, Network capacity=base2021.06 | 0.0218 | 0.983 | 2.176 | 0.817 | 94.5 | 0.0098 | — | — | — | — | |
| GROVERPre-training=true, Network capacity=large2021.06 | 0.0224 | 0.895 | 2.272 | 0.823 | 92 | 0.0099 | — | — | — | — | |
| N-GramPre-training=true, Downstream model=Random Forest2021.06 | 0.0236 | 1.074 | 2.688 | 0.812 | 92.8 | 0.0104 | — | — | — | — | |
| N-GRAMFunctional Group Info=false2024.10 | 0.032 | — | — | — | — | 0.0096 | — | — | — | — | |
| DropGIN2024.02 | — | — | — | — | — | — | 0.972 | 0.809 | 0.935 | — | |
| DropGIN2024.02 | — | — | — | — | — | — | 0.6 | 0.8 | 0.94 | — | |
| ESA2024.02 | — | — | — | — | — | — | 0.977 | 0.809 | 0.944 | — | |
| ESA2024.02 | — | — | — | — | — | — | 0.98 | 0.81 | 0.94 | — | |
| GAT2024.02 | — | — | — | — | — | — | 0.959 | 0.82 | 0.93 | — | |
| GATv22024.02 | — | — | — | — | — | — | 0.97 | 0.821 | 0.928 | — | |
| GCN2024.02 | — | — | — | — | — | — | 0.957 | 0.8 | 0.936 | — | |
| GIN2024.02 | — | — | — | — | — | — | 0.964 | 0.819 | 0.938 | — | |
| GPS2024.02 | — | — | — | — | — | — | 0.861 | 0.79 | 0.911 | — | |
| GPS2024.02 | — | — | — | — | — | — | 0.86 | 0.82 | 0.93 | — | |
| Graphormer2024.02 | — | — | — | — | — | — | 0.927 | 0.607 | 0.908 | — | |
| PNA2024.02 | — | — | — | — | — | — | 0.951 | 0.83 | 0.942 | — | |
| PNA2024.02 | — | — | — | — | — | — | 0.61 | 0.8 | 0.91 | — | |
| TokenGT2024.02 | — | — | — | — | — | — | 0.93 | 0.545 | 0.892 | — | |
| TokenGT2024.02 | — | — | — | — | — | — | 0.55 | 0.82 | 0.93 | — |