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Equilibrium state prediction on Molecule3D Scaffold Split (val)
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0.335
D-MAE
GDB
0.31308
0.46104
0.609
0.75696
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
0.335
0.587
0.592
GTMGC
2024.10
0.406
0.675
0.678
RDKit ETKDG
2024.10
0.531
0.874
0.928
GPS
2024.10
0.538
0.885
1.031
RDKit DG
2024.10
0.542
0.872
1.001
DeeperGCN-DAGNN
2024.10
0.617
0.93
-
GATv2
2024.10
0.778
1.385
1.254
GINE
2024.10
0.883
1.517
1.407
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