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ResearchFormerly WizWand

Molecular property prediction on BACE

92.5ROC-AUCDMMRL
-2.831621.9179546.667571.41705May 22, 2022Jan 27, 2023Oct 5, 2023Jun 11, 2024Feb 17, 2025Oct 25, 2025Jul 3, 2026
Updated 3mo ago

Evaluation results

MethodLinks
DMMRL2026.0392.5
SGGRL2026.0391.7
ChemATP2025.1289.7
MvMRL2026.0389.1
MolSightInput Modality=2D image, Training Curriculum=S62026.0589
FP-GNN2026.0388.1
UniMol2025.1285.7
CHCLModel=CHCL2026.0485.43
MolCLRCMPNNModel Type=Graph-based2026.0685
TrimNet2026.0384.1
LLM4SD2025.1283.83
MOLEBLENDInput Modality=Molecular graph2026.0583.7
MolCLRGINModel Type=Graph-based2026.0683.5
GROVERModel Type=Graph-based2026.0683.3
AutoGCLModel=AutoGCL2026.0483.26
MolCLRGCNModel Type=Graph-based2026.0682.6
GREAEncoder=GIN [37]2022.0682.37
GMCLModel=GMCL2026.0482.37
InstructMol2025.1282.3
GREAEncoder=GCN [12]2022.0681.91
GraphMVP2025.1281.2
OOD-GNNEncoder=GCN [12]2022.0680.96
ChemDFM14BStrategy=+MOLE-RAG2026.0680.4
U-NETSPOOLEncoder=GIN [37]2022.0680.26
GREA-REPAUGEncoder=GIN [37]2022.0679.97
EdgePredModel=EdgePred2026.0479.9
IRMEncoder=GIN [37]2022.0679.77
3D InfoMaxInput Modality=Molecular graph2026.0579.7
ContextPredModel=ContextPred2026.0479.6
MoleculeSDEInput Modality=Molecular graph2026.0579.5
IRMEncoder=GCN [12]2022.0679.47
AttrMaskingModel=AttrMasking2026.0479.3
MOLINTERACTInput Modality=Molecular graph2026.0579.1
MolEvolveBase Model=GPT-4o2026.0378.75
MolEvolveBase Model=GPT-4o-mini2026.0378.54
AD-GCLModel=AD-GCL2026.0478.51
GPT-4oStrategy=+MOLE-RAG2026.0678.3
OOD-GNNEncoder=GIN [37]2022.0678
Uni-MolInput Modality=Molecular graph, uses ground-truth 3D conformers=true2026.0578
MolRAGBase Model=GPT-4o-mini2026.0377.62
GraphormerType=Graph-based / Full Supervision2026.0777.6
U-NETSPOOLEncoder=GCN [12]2022.0677.57
JOAOModel=JOAO2026.0477.34
MolEvolveBase Model=Qwen2.5-7B-Instruct2026.0377.05
GraphformerBase Model=GNNs2026.0376.95
GraphMVPInput Modality=Molecular graph2026.0576.8
Mistral7B-InstStrategy=+MOLE-RAG2026.0676.8
DIR+REPAUGEncoder=GCN [12]2022.0676.77
MolRAG2025.1276.73
MoMu2025.1276.7
MolRAGBase Model=GPT-4o2026.0376.63
SchNetModel Type=Graph-based2026.0676.6
GREA-REPAUGEncoder=GCN [12]2022.0676.55
DIR+REPAUGEncoder=GIN [37]2022.0675.9
InfomaxModel=Infomax2026.0475.9
GraphCLModel=GraphCL2026.0475.38
AutomolcoBase Model=GPT-4o-mini2026.0373.9
SELFATTNPOOLEncoder=GCN [12]2022.0673.83
GCNType=Graph-based / Full Supervision2026.0773.6
SELFATTNPOOLEncoder=GIN [37]2022.0673.48
MGCNModel Type=Graph-based2026.0673.4
GINBase Model=GNNs2026.0373.26
AutomolcoBase Model=GPT-4o2026.0373.1
STABLEGNNEncoder=GIN [37]2022.0672.29
Qwen34B-InstStrategy=+MOLE-RAG2026.0671.1
No PretrainModel=No Pretrain2026.0470.1
GINType=Graph-based / Full Supervision2026.0770.1
GATType=Graph-based / Full Supervision2026.0769.7
MolRAGBase Model=Qwen2.5-7B-Instruct2026.0369.68
GIMLETType=Pre-training2026.0769.6
ChemDFM14BStrategy=Baseline2026.0668.2
CoTPrompting Strategy=Chain-of-Thought2025.1267.75
DIREncoder=GCN [12]2022.0667.51
AutomolcoBase Model=Qwen2.5-7B-Instruct2026.0367.16
MoMuType=Pre-training2026.0766.6
MolBasicShot=4-shot2026.0766.1
STABLEGNNEncoder=GCN [12]2022.0666.07
MolBasicShot=2-shot2026.0764.9
DAPrompting Strategy=Direct Answer2025.1264.28
XGBoostBase Model=Tree-based model2026.0364.28
Decision TreeBase Model=Tree-based model2026.0363.52
Logistic Regression (LR)Base Model=Linear model2026.0363.34
MolRAGShot=4-shot2026.0762.6
MolBasicShot=1-shot2026.0761.9
MolRAGShot=2-shot2026.0761.5
DIREncoder=GIN [37]2022.0661.15
ATTRILENS-MOLBase Model=Qwen2.5-7B-Instruct2026.0361.02
MolRAGShot=1-shot2026.0759.4
GPT-4o-miniStrategy=+MOLE-RAG2026.0657.4
Galactica-1.3BType=Pre-training2026.0756.5
GPT-4oStrategy=Baseline2026.0654.3
Llama3.2-3BStrategy=+MOLE-RAG2026.0651.8
GPT-4o-miniStrategy=Baseline2026.0651.3
KVPLMType=Pre-training2026.0751.3
Llama3.2-3BStrategy=Baseline2026.0650.4
MolRAGShot=0-shot2026.0750.4
MolBasicShot=0-shot2026.0750
Qwen34B-InstStrategy=Baseline2026.0648.9
Mistral7B-InstStrategy=Baseline2026.0648.6
GraphLoGPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.835