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ResearchFormerly WizWand

Binary Classification on MoleculeNet HIV DeepChem (test)

0.814ROC-AUCDMP_TF+GNN
0.562320.627660.6930.75834Jun 9, 2021Jun 28, 2021Jul 17, 2021Aug 6, 2021Aug 25, 2021Sep 13, 2021Oct 3, 2021
Updated 8mo ago

Evaluation results

MethodLinks
DMP_TF+GNN2021.060.814
DMP_TF (100M)2021.060.811
DMP_TF2021.060.81
MolCLR2021.060.806
Graphormer-FLAG#param.=47.0M2021.060.8051
TF (x2)2021.060.804
DMP_GNN (100M)2021.060.803
Hu et al.2021.060.802
TF (MLM)2021.060.802
TF (MLM) + GNN (MLM)2021.060.801
DGN#param.=114K2021.060.797
DMP_GNN2021.060.795
DeeperGCN-FLAG#param.=532K2021.060.7942
PHC-GNN#param.=111K2021.060.7934
SVM2021.060.792
GNN (x2)2021.060.792
DMP_TF w/o MLM2021.060.791
PNA#param.=326K2021.060.7905
GCN-GraphNorm#param.=526K2021.060.7883
GNN (MLM)2021.060.785
RF2021.060.781
GIN-VN#param.=3.3M, fine-tune=true2021.060.778
D-MPNN2021.060.75
MGCN2021.060.738
MGSSL (BFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.100.618
GroverBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.607
MGSSL (DFS)Backbone=GIN, Evaluation Protocol=Fine-tuning2021.100.605
Attribute maskingBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.596
GPT-GNNBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.593
InfomaxBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.582
GCCBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.58
No pretrainBackbone=GIN, Evaluation Protocol=Fine-tuning2021.100.572