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ResearchFormerly WizWand

Molecular Property Prediction on ToxCast MoleculeNet (scaffold)

0.782ROC AUCDumplingGNN
0.624960.665730.70650.74727Mar 20, 2022Aug 20, 2022Jan 20, 2023Jun 22, 2023Nov 22, 2023Apr 23, 2024Sep 23, 2024
Updated 8mo ago

Evaluation results

MethodLinks
DumplingGNN2024.090.782
GraphConv + dummy super nodeGraph construction=dummy super node2024.090.768
MolXPT2024.090.696
Uni-Mol2024.090.692
PretrainGNN2024.090.691
GTOT-TuningBackbone=GIN (supervised_contextpred), Strategy=GTOT-Tuning2022.030.666
StochNormBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.661
BSSBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.658
GROVER_largeModel scale=large2024.090.657
Fine-TuningBackbone=GIN (supervised_contextpred), Strategy=Baseline2022.030.657
L2_SPBackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.657
Feature (DELTA w/o ATT)Backbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.657
DELTABackbone=GIN (supervised_contextpred), Strategy=Fine-tuning strategy2022.030.656
D-MPNN2024.090.655
GraphMVP2024.090.653
Attentive FP2024.090.637
MolCLR2024.090.631