Molecular Property Prediction on MoleculeNet HIV (scaffold)
85.1ROC AUCGraphConv + dummy super node
Evaluation Results
| Method | Links | |
|---|---|---|
| GraphConv + dummy super nodeGraph construction=dummy super node2024.09 | 85.1 | |
| SYN-FUSIONfusion_source=Hu et. al2023.08 | 83.7 | |
| GEM2024.09 | 82.4 | |
| DMP(TF+GNN)Model category=Specialist2023.11 | 81.4 | |
| MolCLR2024.09 | 81.2 | |
| GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.03 | 81.1 | |
| Uni-MolModel category=Specialist2023.11 | 80.8 | |
| GraphMVP2024.09 | 80.8 | |
| MolXPT2024.09 | 80.8 | |
| MolCLR2023.04 | 80.6 | |
| GEM2023.04 | 80.6 | |
| GROVER_largeModel scale=large2024.09 | 80.6 | |
| Uni-Mol2024.09 | 80.6 | |
| Hu et al.2023.08 | 80.2 | |
| Hu et al.2023.04 | 80.2 | |
| StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 80.2 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.05 | 79.9 | |
| Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.03 | 79.9 | |
| BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 79.9 | |
| DumplingGNN2024.09 | 79.4 | |
| ChemBERTa v2Model category=Specialist2023.11 | 79.3 | |
| SVM2023.08 | 79.2 | |
| MolFMModel category=Specialist2023.11 | 78.8 | |
| N-Gram XGBClassifier=XGBoost2024.09 | 78.7 | |
| GraphCLModel category=Specialist2023.11 | 78.5 | |
| MolBERT2023.04 | 78.3 | |
| RF2023.08 | 78.1 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.05 | 77.8 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.05 | 77.5 | |
| L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 77.5 | |
| GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.05 | 77.3 | |
| N-Gram RFClassifier=Random Forest2024.09 | 77.2 | |
| GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.05 | 77.2 | |
| D-MPNN2023.04 | 77.1 | |
| D-MPNN2024.09 | 77.1 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.05 | 77.1 | |
| GraphMVP-C2023.04 | 77 | |
| GraphMVP-CModel category=Specialist2023.11 | 77 | |
| SYN-FUSIONfusion_source=MolCLR2023.08 | 76.3 | |
| GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.05 | 76.3 | |
| GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.05 | 76 | |
| MoMuModel category=Specialist2023.11 | 75.9 | |
| Attentive FP2024.09 | 75.7 | |
| Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 75.7 | |
| DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 75.6 | |
| GIN2023.08 | 75.3 | |
| GIN2023.04 | 75.3 | |
| GINGraph-level pre-training=None, Node-level pre-training=None2019.05 | 75.3 | |
| D-MPNN2023.08 | 75 | |
| MolCLRbackbone=GIN2023.08 | 74.6 | |
| GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.05 | 74.4 | |
| GCN2023.08 | 74 | |
| GCN2023.04 | 74 | |
| Instruct-GModel category=LLM Based Generalist2023.11 | 74 | |
| MGCN2023.04 | 73.8 | |
| ChemBFN2024.09 | 72.3 | |
| Galactica-6.7BModel category=LLM Based Generalist2023.11 | 72.2 | |
| KV-PLMModel category=Specialist2023.11 | 71.8 | |
| SchNet2023.04 | 70.2 | |
| Instruct-GSModel category=LLM Based Generalist2023.11 | 68.9 | |
| PretrainGNN2024.09 | 68.2 | |
| SELFormer2023.04 | 68.1 | |
| LLama-2-7B-chatModel category=LLM Based Generalist, LoRA tuning=true2023.11 | 62.3 | |
| ChemBERTa-22023.04 | 62.2 | |
| Vicuna-v1.3-7BModel category=LLM Based Generalist, LoRA tuning=true2023.11 | 58.1 | |
| Vicuna-v1.5-13b-16kModel category=LLM Based Generalist, Shot context=4-shot2023.11 | 50.5 |