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Benchmarks
Equilibrium state prediction on Molecule3D Scaffold Split (test)
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0.341
D-MAE
GDB
0.29864
0.58457
0.8705
1.15643
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
0.341
0.608
0.603
GTMGC
2024.10
0.4
0.679
0.693
RDKit ETKDG
2024.10
0.511
0.859
0.898
RDKit DG
2024.10
0.524
0.857
0.973
GPS
2024.10
0.657
1.091
1.136
DeeperGCN-DAGNN
2024.10
0.763
1.176
-
GATv2
2024.10
1.238
2.069
1.752
GINE
2024.10
1.4
2.224
1.96
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