Classification on MoleculeNet
93.3BBBP AccuracyFARM
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| FARM2024.10 | 93.3 | 80.8 | 69.9 | 65.9 | 82.2 | 89.6 | 82.7 | 83.5 | — | |
| HimGNNFunctional Group Info=true2024.10 | 92.8 | 80.7 | — | 64.2 | 91.7 | 85.6 | — | — | — | |
| SMI-TED289M (FT)Evaluation Protocol=Fine-tuned, Parameters=289M2024.10 | 92.3 | 81.9 | — | 65.7 | 94.3 | 88.2 | — | 76.9 | — | |
| SMI-TED289M (Frozen)Evaluation Protocol=Frozen, Parameters=289M2024.10 | 91.5 | 81.5 | — | 66 | 93.5 | 85.6 | — | 80.5 | — | |
| MCMFunctional Group Info=true2024.10 | 90 | 80.2 | — | 62.7 | 65.5 | 82 | — | — | — | |
| GEMFunctional Group Info=false2024.10 | 88.8 | 78.1 | 69.2 | 63.2 | 90.3 | 87.9 | 75.3 | 81.3 | — | |
| GROVERFunctional Group Info=false2024.10 | 86.8 | 80.3 | 65.3 | 61.2 | 70.3 | 82.4 | 67.3 | 68.2 | — | |
| MICROFunctional Group Info=true2024.10 | 84.4 | 77 | 65.2 | 56.7 | 77 | 77.2 | — | 75.1 | — | |
| GLADFunctional Group Info=false2024.10 | 80.4 | — | — | 64.7 | 87.3 | 85.7 | — | — | — | |
| C-FREEMM-SUBlearning_paradigm=Non-Contrastive (NON-CL), modality=multimodal, embedding_type=subgraphs (SUB), aggregation=DeepSets, mode=Linear Probe, backbone=Frozen2025.09 | 73.8 | 76.7 | 66.8 | 56.4 | 75.7 | 75.5 | 70.6 | 71.9 | 70.92 | |
| MolCLRFunctional Group Info=true2024.10 | 73.6 | 79.8 | — | 68 | 93.2 | 89 | 78.9 | 88.6 | — | |
| SCAGEFunctional Group Info=true2024.10 | 73.4 | 79.4 | 69.3 | 66 | 92.7 | 85.4 | — | — | — | |
| HiMol (L)Functional Group Info=true, Scale=Large2024.10 | 73.2 | 76.2 | — | 61.3 | 80.8 | 84.3 | — | — | — | |
| UniMolFunctional Group Info=false2024.10 | 72.9 | 79.6 | 69.6 | 65.9 | 91.9 | 85.7 | 82.1 | 82.8 | — | |
| GraphMVPFunctional Group Info=false2024.10 | 72.4 | 75.9 | 63.1 | 63.1 | 79.1 | 81.2 | 77.7 | 77 | — | |
| Mole-BERTFunctional Group Info=true2024.10 | 71.9 | 76.8 | 62.8 | 62.8 | 78.9 | 80.8 | 78.6 | 78.2 | — | |
| HiMol (S)Functional Group Info=true, Scale=Small2024.10 | 71.3 | 76 | — | 62.5 | 70.6 | 84.6 | — | — | — | |
| MoleOODFunctional Group Info=true2024.10 | 71 | — | — | 63.4 | — | 84.3 | — | 79.4 | — | |
| N-GRAMFunctional Group Info=false2024.10 | 70.8 | 78.7 | 66.5 | 62.7 | 72.6 | 84.5 | 81.3 | 79.9 | — | |
| FG-BERTFunctional Group Info=true2024.10 | 70.2 | 78.4 | 63.3 | 64 | 83.2 | 84.5 | 75.3 | 77.4 | — | |
| C-FREEMM-MOLlearning_paradigm=Non-Contrastive (NON-CL), modality=multimodal, embedding_type=whole-molecule (MOL), mode=Linear Probe, backbone=Frozen2025.09 | 69.8 | 79.9 | 65.8 | 58.5 | 69.9 | 75.3 | 76.6 | 72.8 | 71.07 | |
| MGSSLFunctional Group Info=true2024.10 | 69.7 | 76.5 | 64.1 | 61.8 | 80.7 | 79.1 | 78.7 | 78.8 | — | |
| GRAPHMVPlearning_paradigm=Contrastive (CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 69.2 | 63.8 | 55.5 | 58.6 | 58.7 | 73.3 | 63.8 | 68.6 | 63.92 | |
| GROVERlearning_paradigm=Contrastive (CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 67 | 63.9 | 53.6 | 59.9 | 65 | 69 | 62.7 | 67.8 | 63.62 | |
| JOAOlearning_paradigm=Contrastive (CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 66.1 | 68.1 | 55.1 | 58.3 | 65.3 | 71.1 | 62.4 | 73.8 | 65.05 | |
| INFOGRAPHlearning_paradigm=Contrastive (CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 65.9 | 65.8 | 54.6 | 57.2 | 61.4 | 67.4 | 63.9 | 71.4 | 63.44 | |
| GRAPHCLlearning_paradigm=Contrastive (CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 64.7 | 69.1 | 56.2 | 59.5 | 60.8 | 77 | 60.6 | 72.5 | 65.04 | |
| C-FREE2D-SUBlearning_paradigm=Non-Contrastive (NON-CL), modality=2D-only, embedding_type=subgraphs (SUB), aggregation=DeepSets, mode=Linear Probe, backbone=Frozen2025.09 | 64.2 | 76.7 | 63.9 | 58 | 71.4 | 73.9 | 64.6 | 65.5 | 67.27 | |
| ATTRMASKlearning_paradigm=Non-Contrastive (NON-CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 62.7 | 65.7 | 56.1 | 58.3 | 61.9 | 64.8 | 60.9 | 65.5 | 61.99 | |
| GPT-GNNlearning_paradigm=Non-Contrastive (NON-CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 62 | 64.9 | 55.4 | 55.3 | 55 | 61 | 61.2 | 71.2 | 60.74 | |
| C-FREE2D-MOLlearning_paradigm=Non-Contrastive (NON-CL), modality=2D-only, embedding_type=whole-molecule (MOL), mode=Linear Probe, backbone=Frozen2025.09 | 60.5 | 76.1 | 62.7 | 59 | 62.7 | 75.8 | 67.6 | 68.7 | 66.63 | |
| CONTEXTPREDlearning_paradigm=Non-Contrastive (NON-CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 55.5 | 67.9 | 54 | 57.1 | 67.4 | 54.4 | 60.5 | 66.2 | 60.36 | |
| EDGEPREDlearning_paradigm=Non-Contrastive (NON-CL), mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 54.2 | 66.2 | 54.4 | 56.1 | 65.4 | 71.4 | 59.5 | 73.6 | 62.59 | |
| RANDOM INIT.mode=Linear Probe, backbone=Frozen 2D-only2025.09 | 50.7 | 64.9 | 53.2 | 53.2 | 63.1 | 63.4 | 62.1 | 66.1 | 59.6 |