Molecular Property Regression on MoleculeNet (scaffold)
0.552LipoSMI-TED289M (FT)
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| SMI-TED289M (FT)Evaluation Protocol=Fine-tuned, Parameters=289M2024.10 | 0.552 | 0.611 | 1.223 | — | |
| Uni-Mol2026.01 | 0.57 | 0.78 | 1.73 | 1.03 | |
| Uni-Mol-20MDomain Agnostic=false2024.02 | 0.603 | 0.788 | 1.48 | — | |
| UniMolFunctional Group Info=false2024.10 | 0.603 | 0.788 | 1.48 | — | |
| SMA-1.6MDomain Agnostic=true, Dataset Size=1.6M2024.02 | 0.609 | 0.623 | 1.09 | — | |
| MI-MoE-PaiNNBackbone=PaiNN2026.01 | 0.61 | 0.78 | 1.52 | 0.97 | |
| MI-MoE-ViSNetBackbone=ViSNet2026.01 | 0.62 | 0.72 | 1.58 | 0.97 | |
| MI-MoE-SchNetBackbone=SchNet2026.01 | 0.63 | 0.78 | 1.76 | 1.06 | |
| Random Masking-1.6MDomain Agnostic=true, Dataset Size=1.6M2024.02 | 0.631 | 0.642 | 1.22 | — | |
| HimGNNFunctional Group Info=true2024.10 | 0.632 | 0.87 | 1.921 | — | |
| D-MPNN2026.01 | 0.64 | 0.91 | 1.88 | 1.14 | |
| MolCLR2026.01 | 0.65 | 1.28 | 2.47 | 1.47 | |
| SMI-TED289M (Frozen)Evaluation Protocol=Frozen, Parameters=289M2024.10 | 0.65 | 0.705 | 1.668 | — | |
| SCAGEFunctional Group Info=true2024.10 | 0.654 | 0.723 | 1.688 | — | |
| FG-BERTFunctional Group Info=true2024.10 | 0.655 | 0.944 | — | — | |
| GEMFunctional Group Info=false2024.10 | 0.674 | 0.813 | 1.748 | — | |
| Mole-BERTFunctional Group Info=true2024.10 | 0.676 | 1.015 | — | — | |
| DA-MoE2026.01 | 0.69 | 1.13 | 2.78 | 1.53 | |
| HiMol2026.01 | 0.7 | 0.87 | 2.93 | 1.5 | |
| MI-MoE-GINBackbone=GIN2026.01 | 0.7 | 0.94 | 2.33 | 1.32 | |
| ResGAT2026.01 | 0.71 | 1.09 | 1.89 | 1.23 | |
| ChemBERTa-2Category=NLPs2024.07 | 0.744 | — | — | — | |
| ChemBERTa-2 MTR-10MPre-training Objective=MTR, Parameters=10M, Domain Agnostic=false2024.02 | 0.744 | — | — | — | |
| ChemBERTa-2 MTR-5MPre-training Objective=MTR, Parameters=5M, Domain Agnostic=false2024.02 | 0.758 | — | — | — | |
| FARM2024.10 | 0.778 | 0.761 | 1.097 | — | |
| MolCLRFunctional Group Info=true2024.10 | 0.789 | 1.113 | 2.301 | — | |
| ChemBERTa-2 MTR-77MPre-training Objective=MTR, Parameters=77M, Domain Agnostic=false2024.02 | 0.798 | — | — | — | |
| ChemBERTa2026.01 | 0.8 | 1.13 | 2.96 | 1.63 | |
| GROVERFunctional Group Info=false2024.10 | 0.823 | 1.423 | 2.947 | — | |
| N-GRAMFunctional Group Info=false2024.10 | 0.88 | 1.1 | 2.51 | — | |
| No Pretrain2024.02 | 0.962 | 0.877 | 1.58 | — | |
| ChemBERTa-2 MLM-5MPre-training Objective=MLM, Parameters=5M2024.02 | 0.986 | — | — | — | |
| ChemBERTa-2 MLM-77MPre-training Objective=MLM, Parameters=77M2024.02 | 0.987 | — | — | — | |
| ChemBERTa-2 MLM-10MPre-training Objective=MLM, Parameters=10M2024.02 | 1.009 | — | — | — | |
| AttentiveFP2026.01 | 1.11 | 1.74 | 4.99 | 2.61 | |
| HiGNN2026.01 | 1.68 | 4.51 | 7.11 | 4.44 |