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Benchmarks
De novo molecule generation on NPLIB1
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100
Validity Rate
DiffMS
65.16
74.205
83.25
92.295
Feb 13, 2025
Validity Rate
Top-1 Meaningful Match Rate
Top-1 Close Match Rate
Top-10 Meaningful Match Rate
Top-10 Close Match Rate
Updated 5mo ago
Evaluation Results
Method
Method
Links
Validity Rate
Top-1 Meaningful Match Rate
Top-1 Close Match Rate
Top-10 Meaningful Match Rate
Top-10 Close Match Rate
DiffMS
Fine-tuning epochs=50
2025.02
100
27.4
12.83
46.45
22.04
MIST + MSNovelist
2025.02
98.6
32.9
11.78
44.79
19.02
MIST + NeuralDecipher
2025.02
91.11
29.3
7.33
41.39
12.82
Spec2Mol
2025.02
66.5
0
0
0
0
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