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HOMO-LUMO gap prediction on QM9 (5-fold cross-validation)
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0.804
R2 (Full)
ANI-2x
0.42544
0.52372
0.622
0.72028
Mar 3, 2026
R2 (Full)
R2 (Comparison)
R2 (Geometry)
Updated 20h ago
Evaluation Results
Method
Method
Links
R2 (Full)
R2 (Comparison)
R2 (Geometry)
ANI-2x
Architecture=Handcraft...
2026.03
0.804
0.283
0.792
MACE
Architecture=Tensor pr...
2026.03
0.784
0.283
0.782
ViSNet
Architecture=Vector-sc...
2026.03
0.586
0.283
0.44
SchNet
Architecture=Learned i...
2026.03
0.572
0.283
0.43
DimeNet++
Architecture=Direction...
2026.03
0.44
0.283
0.283
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