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ResearchFormerly WizWand

Molecular Property Prediction on MoleculeNet HIV (scaffold)

85.1ROC AUCGraphConv + dummy super node
49.11658.45867.877.142May 29, 2019Apr 17, 2020Mar 7, 2021Jan 25, 2022Dec 15, 2022Nov 4, 2023Sep 23, 2024
Updated 8mo ago

Evaluation results

MethodLinks
GraphConv + dummy super nodeGraph construction=dummy super node2024.0985.1
SYN-FUSIONfusion_source=Hu et. al2023.0883.7
GEM2024.0982.4
DMP(TF+GNN)Model category=Specialist2023.1181.4
MolCLR2024.0981.2
GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.0381.1
Uni-MolModel category=Specialist2023.1180.8
GraphMVP2024.0980.8
MolXPT2024.0980.8
MolCLR2023.0480.6
GEM2023.0480.6
GROVER_largeModel scale=large2024.0980.6
Uni-Mol2024.0980.6
Hu et al.2023.0880.2
Hu et al.2023.0480.2
StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.0380.2
GINGraph-level pre-training=Supervised, Node-level pre-training=Context Prediction2019.0579.9
Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.0379.9
BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.0379.9
DumplingGNN2024.0979.4
ChemBERTa v2Model category=Specialist2023.1179.3
SVM2023.0879.2
MolFMModel category=Specialist2023.1178.8
N-Gram XGBClassifier=XGBoost2024.0978.7
GraphCLModel category=Specialist2023.1178.5
MolBERT2023.0478.3
RF2023.0878.1
GINGraph-level pre-training=Supervised, Node-level pre-training=Infomax2019.0577.8
GINGraph-level pre-training=Supervised, Node-level pre-training=EdgePred2019.0577.5
L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.0377.5
GINGraph-level pre-training=None, Node-level pre-training=Context Prediction2019.0577.3
N-Gram RFClassifier=Random Forest2024.0977.2
GINGraph-level pre-training=None, Node-level pre-training=Attribute Masking2019.0577.2
D-MPNN2023.0477.1
D-MPNN2024.0977.1
GINGraph-level pre-training=Supervised, Node-level pre-training=Attribute Masking2019.0577.1
GraphMVP-C2023.0477
GraphMVP-CModel category=Specialist2023.1177
SYN-FUSIONfusion_source=MolCLR2023.0876.3
GINGraph-level pre-training=None, Node-level pre-training=EdgePred2019.0576.3
GINGraph-level pre-training=None, Node-level pre-training=Infomax2019.0576
MoMuModel category=Specialist2023.1175.9
Attentive FP2024.0975.7
Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.0375.7
DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.0375.6
GIN2023.0875.3
GIN2023.0475.3
GINGraph-level pre-training=None, Node-level pre-training=None2019.0575.3
D-MPNN2023.0875
MolCLRbackbone=GIN2023.0874.6
GINGraph-level pre-training=Supervised, Node-level pre-training=None2019.0574.4
GCN2023.0874
GCN2023.0474
Instruct-GModel category=LLM Based Generalist2023.1174
MGCN2023.0473.8
ChemBFN2024.0972.3
Galactica-6.7BModel category=LLM Based Generalist2023.1172.2
KV-PLMModel category=Specialist2023.1171.8
SchNet2023.0470.2
Instruct-GSModel category=LLM Based Generalist2023.1168.9
PretrainGNN2024.0968.2
SELFormer2023.0468.1
LLama-2-7B-chatModel category=LLM Based Generalist, LoRA tuning=true2023.1162.3
ChemBERTa-22023.0462.2
Vicuna-v1.3-7BModel category=LLM Based Generalist, LoRA tuning=true2023.1158.1
Vicuna-v1.5-13b-16kModel category=LLM Based Generalist, Shot context=4-shot2023.1150.5