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Benchmarks
Equilibrium State Prediction on Molecule3D Random Split (test)
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0.376
D-MAE
GDB
0.36736
0.42568
0.484
0.54232
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
0.376
0.626
0.619
GTMGC
2024.10
0.433
0.721
0.713
GPS
2024.10
0.529
0.911
1.038
GATv2
2024.10
0.564
0.986
1.083
DeeperGCN-DAGNN
2024.10
0.571
0.961
-
RDKit ETKDG
2024.10
0.576
0.942
0.999
RDKit DG
2024.10
0.582
0.932
1.055
GINE
2024.10
0.592
1.018
1.116
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