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Unconditional Molecule Generation on QM9 explicit hydrogens (test)
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98.7
Molecular Stability
Data
90.38
92.54
94.7
96.86
Feb 17, 2023
Molecular Stability
Atom Stability
Validity
Uniqueness
Novelty
Connectivity
Valency Error
Atom Count Error
Bond Count Error
Angle Deviation (°)
Bond Length Error (Å)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Molecular Stability
Atom Stability
Validity
Uniqueness
Novelty
Connectivity
Valency Error
Atom Count Error
Bond Count Error
Angle Deviation (°)
Bond Length Error (Å)
Data
source=Ground Truth
2023.02
98.7
99.8
98.9
99.9
-
100
10
30
0
0.12
0
EDM
Post-processing=Open B...
2023.02
97.9
99.8
99
98.5
77.8
99.7
110
210
10
0.44
10
MiDi
Noise schedule=adaptive
2023.02
97.5
99.8
97.9
97.6
67.5
99.9
30
30
0
0.62
30
MiDi
Noise schedule=uniform
2023.02
96.1
99.7
96.6
97.6
64.9
99.8
40
90
10
0.67
160
GSchNet
2023.02
92
98.7
98.1
94.5
80.5
97.1
490
420
110
1.68
50
EDM
2023.02
90.7
99.2
91.7
98.5
75.9
99.3
110
210
20
0.44
10
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