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SMILES-to-Spectra Prediction research benchmarks · SOTA2 Research

SMILES-to-Spectra Prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

SpecMol-Bench MS

0.423Cosine Similarity

6

Mar 24, 2026

SpecMol-Bench IR

0.554Cos Similarity

6

Mar 24, 2026

SpecMol-Bench 1H-NMR

44.9Jaccard Index

6

Mar 24, 2026

SpecMol-Bench 13C-NMR

47.9F1 Score

6

Mar 24, 2026

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