NPLIB1

Benchmarks

Task Name	Dataset Name	SOTA Result
De novo structural elucidation	NPLIB1 (test)	Top-1 Accuracy44.7	21
De novo structural elucidation	NPLIB1	Accuracy33.37	18
De novo molecular generation from mass spectra	NPLIB1 (test)	Top-1 Accuracy19.18	11
Molecule Retrieval	NPLIB1	Recall@134.7	9
Molecular Generation from Mass Spectra	NPLIB1 (test)	Overall Validity100	7
De novo molecule generation	NPLIB1	Validity Rate100	4
Spectrum-to-structure generation	NPLIB1	Inference Time (s)2	3

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