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ResearchFormerly WizWand

Graph Classification on Tox21 MoleculeNet (random train val test)

0.799ROC-AUCRP-Duvenaud
0.588920.643460.6980.75254Mar 6, 2019Dec 13, 2019Sep 21, 2020Jul 1, 2021Apr 10, 2022Jan 18, 2023Oct 28, 2023
Updated 8mo ago

Evaluation results

MethodLinks
RP-DuvenaudRelational Pooling=true, Base Model (f)=Duvenaud et al. GNN2019.030.799
Duvenaud et al.Relational Pooling=false, Base Model (f)=Duvenaud et al. GNN2019.030.794
GatedGCNPE=MAP, k=3, #Param=1505K2023.100.784
k-ary RP (k=40)Relational Pooling=true, k (subgraph size)=40, Base Model (f)=Duvenaud et al. GNN2019.030.783
k-ary RP (k=50)Relational Pooling=true, k (subgraph size)=50, Base Model (f)=Duvenaud et al. GNN2019.030.778
k-ary RP (k=30)Relational Pooling=true, k (subgraph size)=30, Base Model (f)=Duvenaud et al. GNN2019.030.775
GatedGCNPE=LapPE + RS, k=3, #Param=1004K2023.100.774
GatedGCNPE=None, k=0, #Param=1004K2023.100.772
GraphiTPE=MAP, k=16, #Param=590K2023.100.769
SANPE=MAP, k=12, #Param=1152K2023.100.766
PNAPE=MAP, k=16, #Param=1951K2023.100.761
k-ary RP (k=20)Relational Pooling=true, k (subgraph size)=20, Base Model (f)=Duvenaud et al. GNN2019.030.755
PNAPE=None, k=0, #Param=5245K2023.100.755
RNN-DFSRelational Pooling=true, Base Model (f)=RNN, Orientation (DFS)=true2019.030.748
SANPE=None, k=0, #Param=958K2023.100.744
GraphiTPE=None, k=0, #Param=958K2023.100.743
k-ary RP (k=10)Relational Pooling=true, k (subgraph size)=10, Base Model (f)=Duvenaud et al. GNN2019.030.687
CNN-DFSRelational Pooling=true, Base Model (f)=CNN, Orientation (DFS)=true2019.030.597