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Molecular Energy Prediction on QM9
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0.14
MAE
PhysNet-ens5
0.108
0.324
0.54
0.756
Sep 29, 2017
Dec 23, 2017
Mar 18, 2018
Jun 11, 2018
Sep 4, 2018
Nov 28, 2018
Feb 22, 2019
MAE
Updated 1mo ago
Evaluation Results
Method
Method
Links
MAE
PhysNet-ens5
Training set size=110 426
2019.02
0.14
PhysNet-ens5
Training set size=100 000
2019.02
0.14
PhysNet
Training set size=110 426
2019.02
0.19
PhysNet
Training set size=100 000
2019.02
0.19
PhysNet-ens5
Training set size=50 000
2019.02
0.24
HIP-NN
N_train + N_validate=1...
2017.09
0.256
HIP-NN
Training set size=110 426
2019.02
0.26
HIP-NN
Training set size=100 000
2019.02
0.26
PhysNet
Training set size=50 000
2019.02
0.3
SchNet
N_train + N_validate=1...
2017.09
0.31
SchNet
Training set size=110 426
2019.02
0.31
enn-s2s-ens5
Training set size=110 426
2019.02
0.33
SchNet
Training set size=100 000
2019.02
0.34
HIP-NN
Training set size=50 000
2019.02
0.35
MPNN
N_train + N_validate=1...
2017.09
0.42
SchNet
Training set size=50 000
2019.02
0.49
DTNN
N_train + N_validate=1...
2017.09
0.84
DTNN
Training set size=100 000
2019.02
0.84
DTNN
Training set size=50 000
2019.02
0.94
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