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MassSpecGym

Benchmarks

Task NameDataset NameSOTA ResultTrend
De novo structural elucidationMassSpecGym (test)
Top-1 Accuracy32
32
Molecular generation from mass spectraMassSpecGym
Top-1 Accuracy23.89
22
De novo structural elucidationMassSpecGym
Accuracy22
20
Molecule RetrievalMassSpecGym Formula Split
Recall@161.3
16
Molecule RetrievalMassSpecGym (MCES)
Recall@132.3
9
Molecule retrievalMassSpecGym (test)
Recall@184.695
9
Molecular Generation from Mass SpectraMassSpecGym (test)
Overall Valid100
8
Molecular RetrievalMassSpecGym Mass Challenge 3
Recall@169.95
7
Molecule RetrievalMassSpecGym
Top-1 Accuracy10.5
7
MS-to-SMILES predictionMassSpecGym (test)
Think Rate1
4
De novo molecule generationMassSpecGym
Validity Rate1
4
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