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SOTA Molecular property prediction benchmarks and papers with code | Wizwand
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Molecular property prediction
Benchmarks
Dataset Name
SOTA Method
Dataset Name
SOTA Method
Metric
Trend
Results
Last Updated
QM9 (test)
MGCN
mu
56
174
3d ago
MoleculeNet BBBP (scaffold)
DumplingGNN
ROC AUC
96.4
117
4d ago
MoleculeNet SIDER (scaffold)
SELFormer
ROC-AUC
0.745
97
4d ago
MoleculeNet BACE (scaffold)
MolCLR
ROC-AUC
89
87
4d ago
QM9
SphereNet
Cv
0.021
70
4d ago
MoleculeNet MUV (scaffold)
SYN-FUSION
ROC-AUC
0.903
68
4d ago
MoleculeNet HIV (scaffold)
GraphConv + dummy super node
ROC AUC
85.1
66
4d ago
BACE (test)
BioT5
ROC-AUC
89.4
65
4d ago
BBBP (test)
ProtoW-L2
ROC-AUC
0.92
64
4d ago
Tox21 (test)
GPF-plus
ROC-AUC
0.8005
53
4d ago
SIDER (test)
MGSSL (BFS)
ROC-AUC
0.807
53
4d ago
ToxCast (scaffold)
GIN
ROC-AUC
66.5
52
4d ago
MUV (test)
GPF-plus
ROC-AUC
84.48
49
4d ago
MoleculeNet Tox21 (scaffold)
GraphConv + dummy super node
ROC-AUC
85.4
48
4d ago
MoleculeNet ClinTox (scaffold)
DumplingGNN
ROC-AUC
0.959
45
4d ago
MOLESOL
DS-GNN (NM)
RMSE
0.847
37
4d ago
MOLPCBA OGB (test)
TGT-Ag + TGT-At-DP
AP (Test)
31.67
36
4d ago
MOLHIV
CIN
ROC-AUC
80.94
35
4d ago
BACE
ChemATP
ROC-AUC
89.7
35
4d ago
BBBP
ChemATP
ROC AUC
0.8731
35
4d ago
ClinTox
UniMol
ROC AUC
91.9
34
4d ago
ToxCast (test)
GPF
ROC-AUC
67.92
34
4d ago
ClinTox (test)
GIT-Mol
ROC-AUC
88.3
33
4d ago
QM9 out-of-sample (test)
DFT (B3LYP)
MAE (mu)
0.1
31
4d ago
ogbg-molbace
GRANOLA
AUROC
0.7992
30
4d ago
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