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Papers Benchmarks Datasets Tasks

NPLIB1 dataset and benchmarks · SOTA2 Research

Research Datasets

NPLIB1

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

De novo structural elucidation

NPLIB1 (test)

44.7Top-1 Accuracy

21

De novo structural elucidation

NPLIB1

33.37Accuracy

18

De novo molecular generation from mass spectra

NPLIB1 (test)

19.18Top-1 Accuracy

11

Molecule Retrieval

NPLIB1

34.7Recall@1

9

Molecular Generation from Mass Spectra

NPLIB1 (test)

100Overall Validity

7

De novo molecule generation

NPLIB1

100Validity Rate

4

Spectrum-to-structure generation

NPLIB1

2Inference Time (s)

3

Popular tasks

De novo structural elucidation De novo molecule generation Molecule Retrieval Molecular Generation from Mass Spectra Spectrum-to-structure generation

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