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Benchmarks
Atomization Energy Prediction on QM7 (10-fold cross validation)
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3.4
MAE
2GGST+EK
-1.488
31.506
64.5
97.494
Jan 26, 2023
MAE
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE
2GGST+EK
Scattering order=Secon...
2023.01
3.4
DTNN
Validation=10-fold cro...
2023.01
8.2
GGST+EK
Scattering order=First...
2023.01
11.3
PAGTN (global)
Validation=10-fold cro...
2023.01
47.8
PhysChem
Validation=10-fold cro...
2023.01
59.6
Weave
Validation=10-fold cro...
2023.01
59.6
AttentiveFP
Validation=10-fold cro...
2023.01
66.2
GROVER (base)
Validation=10-fold cro...
2023.01
72.5
SchNet
Validation=10-fold cro...
2023.01
74.2
DMPNN
Validation=10-fold cro...
2023.01
105.8
MPNN
Validation=10-fold cro...
2023.01
113
GraphConv
Validation=10-fold cro...
2023.01
118.9
N-GRAM
Validation=10-fold cro...
2023.01
125.6
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