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Molecular Property Classification on BACE (MoleculeNet) scaffold (test)

0.894ROC-AUCDMP(TF+GNN)
0.475920.584460.6930.80154Mar 20, 2022Nov 27, 2022Aug 7, 2023Apr 15, 2024Dec 24, 2024Sep 2, 2025May 13, 2026
Updated 5mo ago

Evaluation results

MethodLinks
DMP(TF+GNN)Model category=Specialist2023.110.894
Uni-MolModel category=Specialist2023.110.857
Uni-Mol2026.050.857
GEM2026.050.856
GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.030.853
Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.030.845
L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.845
PretrainGNN2026.050.845
Instruct-GModel category=LLM Based Generalist2023.110.843
BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.842
StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.842
MolFMModel category=Specialist2023.110.839
GROVERbaseModel size=base2026.050.826
MolCLR2026.050.824
agg + I2026.050.8239
Instruct-GSModel category=LLM Based Generalist2023.110.821
GraphMVP-CModel category=Specialist2023.110.812
GraphMVP2026.050.812
GROVERlargeModel size=large2026.050.81
D-MPNN2026.050.809
MolCA(1D + 2D)Model category=LLM Based Generalist, Input modality=1D + 2D2023.110.798
MolCA(1D)Model category=LLM Based Generalist, Input modality=1D2023.110.793
N-GramXGBClassifier=XGBoost2026.050.791
DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.79
KV-PLMModel category=Specialist2023.110.785
Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.784
AttentiveFP2026.050.784
N-GramRFClassifier=Random Forest2026.050.779
Chem-GMNetPre-trained=true, Pre-training Corpus=10M SMILES, Pre-training Task=MLM-10M2026.050.773
MoMuModel category=Specialist2023.110.767
GraphCLModel category=Specialist2023.110.753
LLama-2-7B-chatModel category=LLM Based Generalist, LoRA tuning=true2023.110.748
ChemBERTa v2Model category=Specialist2023.110.735
ChemBERTa-2Pre-trained=true, Pre-training Corpus=10M SMILES, Pre-training Task=MLM-10M2026.050.729
JOAOEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.712
GraphCLEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.711
EdgePredEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.688
Vicuna-v1.3-7BModel category=LLM Based Generalist, LoRA tuning=true2023.110.683
SimGRACEEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.678
NID_CLEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.661
ContextPredEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.644
AttrMaskEvaluation Protocol=Linear Probing, Pre-training Dataset=ZINC15, Backbone=5-layer GIN2024.050.644
Galactica-6.7BModel category=LLM Based Generalist2023.110.584
Vicuna-v1.5-13b-16kModel category=LLM Based Generalist, Shot context=4-shot2023.110.492