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Benchmarks
Unconditional Molecule Generation on QM9 implicit hydrogens (test)
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100
Validity
EDM
96.672
97.536
98.4
99.264
Feb 17, 2023
Validity
Uniqueness
Novelty
Connectedness
Valency Error (e-2)
Atom Count Error (e-2)
Bond Count Error (e-2)
Bond Length Error (e-2 Å)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Validity
Uniqueness
Novelty
Connectedness
Valency Error (e-2)
Atom Count Error (e-2)
Bond Count Error (e-2)
Bond Length Error (e-2 Å)
EDM
Refinement=OBabel
2023.02
100
96.1
45.4
99.9
3.8
2.9
0.3
0.2
MiDi
schedule=adaptive
2023.02
99.7
93.9
44.7
100
5.9
11.7
1.1
1.6
Data
2023.02
99.5
99.9
-
100
0.6
0.1
0.1
0.3
MiDi
schedule=uniform
2023.02
99.5
95.8
49.2
100
2.3
3.1
0.4
0.8
EDM
2023.02
96.8
96.6
45.5
99.9
4.3
2.9
0.9
0.2
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