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Benchmarks
3D Molecule Generation on QM9 with h
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99.8
Validity
Ours
95.224
96.412
97.6
98.788
Nov 4, 2025
Validity
Mean Value (μ)
Validity, Uniqueness, Novelty (VUN)
Molecular Stability
Atomic Stability
Connectivity
Charge (Scaled by 10^-2)
Atom Count (Scaled by 10^-2)
Mean Angle Deviation (°)
Uniqueness
FCD
Updated 5d ago
Evaluation Results
Method
Method
Links
Validity
Mean Value (μ)
Validity, Uniqueness, Novelty (VUN)
Molecular Stability
Atomic Stability
Connectivity
Charge (Scaled by 10^-2)
Atom Count (Scaled by 10^-2)
Mean Angle Deviation (°)
Uniqueness
FCD
Ours
Steps=500
2025.11
99.8
-
-
-
-
-
-
-
-
96.6
0.08
Train Set
2025.11
99.3
-
-
-
-
-
-
-
-
100
0.05
DeFoG
Steps=500
2025.11
98
-
-
-
-
-
-
-
-
96.7
0.05
DiGress
Steps=500
2025.11
95.4
-
-
-
-
-
-
-
-
97.6
-
MiDi
Interpolation=MiDi
2025.06
-
1.01
93.13
93.98
99.6
99.21
0.2
3.7
2.21
-
-
FlowMol
Interpolation=FlowMol
2025.06
-
1.01
87.53
88.45
99.13
99.09
0.4
4.2
2.72
-
-
BWFlow
Interpolation=BWFlow
2025.06
-
1.01
96.45
97.84
99.84
99.24
0.1
2.3
1.96
-
-
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