Molecular Property Classification on BACE (MoleculeNet) scaffold (test)
0.894ROC-AUCDMP(TF+GNN)
Evaluation Results
| Method | Links | |
|---|---|---|
| DMP(TF+GNN)Model category=Specialist2023.11 | 0.894 | |
| Uni-MolModel category=Specialist2023.11 | 0.857 | |
| Uni-Mol2026.05 | 0.857 | |
| GEM2026.05 | 0.856 | |
| GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.03 | 0.853 | |
| Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.03 | 0.845 | |
| L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.845 | |
| PretrainGNN2026.05 | 0.845 | |
| Instruct-GModel category=LLM Based Generalist2023.11 | 0.843 | |
| BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.842 | |
| StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.842 | |
| MolFMModel category=Specialist2023.11 | 0.839 | |
| GROVERbaseModel size=base2026.05 | 0.826 | |
| MolCLR2026.05 | 0.824 | |
| agg + I2026.05 | 0.8239 | |
| Instruct-GSModel category=LLM Based Generalist2023.11 | 0.821 | |
| GraphMVP-CModel category=Specialist2023.11 | 0.812 | |
| GraphMVP2026.05 | 0.812 | |
| GROVERlargeModel size=large2026.05 | 0.81 | |
| D-MPNN2026.05 | 0.809 | |
| MolCA(1D + 2D)Model category=LLM Based Generalist, Input modality=1D + 2D2023.11 | 0.798 | |
| MolCA(1D)Model category=LLM Based Generalist, Input modality=1D2023.11 | 0.793 | |
| N-GramXGBClassifier=XGBoost2026.05 | 0.791 | |
| DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.79 | |
| KV-PLMModel category=Specialist2023.11 | 0.785 | |
| Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.03 | 0.784 | |
| AttentiveFP2026.05 | 0.784 | |
| N-GramRFClassifier=Random Forest2026.05 | 0.779 | |
| Chem-GMNetPre-trained=true, Pre-training Corpus=10M SMILES, Pre-training Task=MLM-10M2026.05 | 0.773 | |
| MoMuModel category=Specialist2023.11 | 0.767 | |
| GraphCLModel category=Specialist2023.11 | 0.753 | |
| LLama-2-7B-chatModel category=LLM Based Generalist, LoRA tuning=true2023.11 | 0.748 | |
| ChemBERTa v2Model category=Specialist2023.11 | 0.735 | |
| ChemBERTa-2Pre-trained=true, Pre-training Corpus=10M SMILES, Pre-training Task=MLM-10M2026.05 | 0.729 | |
| JOAOEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.712 | |
| GraphCLEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.711 | |
| EdgePredEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.688 | |
| Vicuna-v1.3-7BModel category=LLM Based Generalist, LoRA tuning=true2023.11 | 0.683 | |
| SimGRACEEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.678 | |
| NID_CLEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.661 | |
| ContextPredEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.644 | |
| AttrMaskEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.05 | 0.644 | |
| Galactica-6.7BModel category=LLM Based Generalist2023.11 | 0.584 | |
| Vicuna-v1.5-13b-16kModel category=LLM Based Generalist, Shot context=4-shot2023.11 | 0.492 |