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ResearchFormerly WizWand

Molecular property prediction on BBBP

0.968ROC AUCDMMRL
0.440720.577610.71450.85139May 22, 2022Jan 27, 2023Oct 5, 2023Jun 11, 2024Feb 17, 2025Oct 25, 2025Jul 3, 2026
Updated 3mo ago

Evaluation results

MethodLinks
DMMRL2026.030.968
SGGRL2026.030.967
MvMRL2026.030.962
GROVER2026.030.955
Transformer2026.030.944
GraSeq2026.030.942
FP-GNN2026.030.935
N-Gram2026.030.912
MPNN2026.030.91
RNN2026.030.902
TrimNet2026.030.889
ChemATP2025.120.8731
MGCNModel Type=Graph-based2026.060.85
SchNetModel Type=Graph-based2026.060.848
GROVERModel Type=Graph-based2026.060.841
Qwen34B-InstStrategy=+MOLE-RAG2026.060.801
ChemDFM14BStrategy=Baseline2026.060.79
ChemDFM14BStrategy=+MOLE-RAG2026.060.781
GPT-4oStrategy=+MOLE-RAG2026.060.77
LLM4SD2025.120.756
GPT-4o-miniStrategy=+MOLE-RAG2026.060.747
Mistral7B-InstStrategy=+MOLE-RAG2026.060.746
CHCLModel=CHCL2026.040.7433
GMCLModel=GMCL2026.040.738
MolCLRGINModel Type=Graph-based2026.060.735
AutoGCLModel=AutoGCL2026.040.7336
MolCLRGCNModel Type=Graph-based2026.060.732
UniMol2025.120.729
GraphLoGPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.725
GraphMVP2025.120.724
MolCLRCMPNNModel Type=Graph-based2026.060.724
GraphMAEPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.72
MoMu2025.120.705
JOAOModel=JOAO2026.040.7022
JOAOPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.702
GraphormerType=Graph-based / Full Supervision2026.070.702
AD-GCLModel=AD-GCL2026.040.7001
InstructMol2025.120.7
GREAEncoder=GCN [12]2022.060.6986
GraphCLPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.697
GREAEncoder=GIN [37]2022.060.697
GraphCLModel=GraphCL2026.040.6968
GCN2026.030.69
IRMEncoder=GCN [12]2022.060.6892
InfomaxPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.688
InfomaxModel=Infomax2026.040.688
IRMEncoder=GIN [37]2022.060.6835
DIR+REPAUGEncoder=GIN [37]2022.060.6813
U-NETSPOOLEncoder=GIN [37]2022.060.6809
ContextPredModel=ContextPred2026.040.68
OOD-GNNEncoder=GCN [12]2022.060.6795
GREA-REPAUGEncoder=GIN [37]2022.060.6737
GREA-REPAUGEncoder=GCN [12]2022.060.6736
EdgePredModel=EdgePred2026.040.673
OOD-GNNEncoder=GIN [37]2022.060.671
Weave2026.030.671
U-NETSPOOLEncoder=GCN [12]2022.060.6709
STABLEGNNEncoder=GIN [37]2022.060.6695
GATType=Graph-based / Full Supervision2026.070.665
DIR+REPAUGEncoder=GCN [12]2022.060.663
SELFATTNPOOLEncoder=GIN [37]2022.060.6624
SELFATTNPOOLEncoder=GCN [12]2022.060.6602
No PretrainModel=No Pretrain2026.040.658
GINType=Graph-based / Full Supervision2026.070.658
DIREncoder=GCN [12]2022.060.6559
STABLEGNNEncoder=GCN [12]2022.060.6552
No-pretrainPre-training dataset=None, Protocol=Supervised2022.050.655
GCNType=Graph-based / Full Supervision2026.070.649
ContextPredPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.643
AttrMaskingPre-training dataset=ZINC15, Protocol=Fine-tuning2022.050.643
AttrMaskingModel=AttrMasking2026.040.643
MolBasicShot=4-shot2026.070.633
MolRAG2025.120.6291
CoTPrompting Strategy=Chain-of-Thought2025.120.6121
MolBasicShot=2-shot2026.070.611
KVPLMType=Pre-training2026.070.602
GIMLETType=Pre-training2026.070.594
DIREncoder=GIN [37]2022.060.5843
MolRAGShot=4-shot2026.070.572
MolRAGShot=2-shot2026.070.564
MolBasicShot=1-shot2026.070.55
GPT-4o-miniStrategy=Baseline2026.060.549
MolRAGShot=0-shot2026.070.546
MolRAGShot=1-shot2026.070.546
Galactica-1.3BType=Pre-training2026.070.539
GPT-4oStrategy=Baseline2026.060.534
Qwen34B-InstStrategy=Baseline2026.060.53
MolBasicShot=0-shot2026.070.514
MoMuType=Pre-training2026.070.498
DAPrompting Strategy=Direct Answer2025.120.4918
Llama3.2-3BStrategy=+MOLE-RAG2026.060.483
Llama3.2-3BStrategy=Baseline2026.060.482
Mistral7B-InstStrategy=Baseline2026.060.461