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Benchmarks
Unconditional Generation on GEOM-Drugs explicit hydrogens (test)
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91.6
Mol Stable
MiDi
2.056
25.303
48.55
71.797
Feb 17, 2023
Mol Stable
At Stable
Validity
Uniqueness
Novelty
Connectedness
Valency Error (e-2)
Atom Count Error (e-2)
Bond Count Error (e-2)
Angle Deviation (°)
Bond Length Error (e-2 Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
Mol Stable
At Stable
Validity
Uniqueness
Novelty
Connectedness
Valency Error (e-2)
Atom Count Error (e-2)
Bond Count Error (e-2)
Angle Deviation (°)
Bond Length Error (e-2 Å)
MiDi
Noise schedule=adaptive
2023.02
91.6
99.8
77.8
100
100
90
0.8
3.8
2.4
1.07
0.2
MiDi
Noise schedule=uniform
2023.02
89.9
99.7
74.5
100
100
90.5
2.9
3.9
2.4
1.43
1.1
EDM
Post-processing tool=O...
2023.02
40.3
97.8
87.8
99.9
100
41.4
28.5
21.2
4.8
6.42
0.2
EDM
2023.02
5.5
92.9
97.5
99.9
100
35.6
11.2
21.2
4.9
6.23
0.2
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