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Benchmarks
Equilibrium State Prediction on Molecule3D Random Split (val)
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0.374
D-MAE
GDB
0.36536
0.42368
0.482
0.54032
Oct 31, 2024
D-MAE
D-RMSE
C-RMSD
Updated 7d ago
Evaluation Results
Method
Method
Links
D-MAE
D-RMSE
C-RMSD
GDB
2024.10
0.374
0.631
0.622
GTMGC
2024.10
0.432
0.719
0.712
DeeperGCN-DAGNN
2024.10
0.509
0.849
-
GPS
2024.10
0.528
0.909
1.036
GATv2
2024.10
0.563
0.983
1.082
RDKit ETKDG
2024.10
0.575
0.941
0.998
RDKit DG
2024.10
0.581
0.93
1.054
GINE
2024.10
0.59
1.014
1.116
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