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Benchmarks
Molecule Retrieval on MassSpecGym
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10.5
Top-1 Accuracy
MADGEN
-0.42
2.415
5.25
8.085
Jan 3, 2025
Top-1 Accuracy
SPA
Top-1 Tanimoto Similarity
Top-1 MCES
Top-10 Accuracy
Top-10 Tanimoto Similarity
Top-10 MCES
Updated 4mo ago
Evaluation Results
Method
Method
Links
Top-1 Accuracy
SPA
Top-1 Tanimoto Similarity
Top-1 MCES
Top-10 Accuracy
Top-10 Tanimoto Similarity
Top-10 MCES
MADGEN
Retriever=Oracle
2025.01
10.5
100
43
16.27
12.4
53
7.08
MADGEN
Retriever=Predictive
2025.01
1.31
13.2
20
27.47
1.54
26
16.84
Rand. Gen.
2025.01
0
-
8
21.11
0
11
18.25
SMILES Transformer
2025.01
0
-
3
79.39
0
10
52.13
SELFIES Transformer
2025.01
0
-
8
38.88
0
13
26.87
Spec2Mol
2025.01
0
-
9
45.89
0
13
32.6
MSNovelist
2025.01
0
-
-
-
0
-
-
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