ArticleMolecular informatics2026
Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental Spaces.
Article in Molecular informatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental Spaces.Molecular informatics · 2026Article
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Authors and funding
2 authors.
Funding
Abstract
Yield prediction in catalytic reactions is essential for improving chemical process efficiency and product quality. Ligands significantly influence reactivity and selectivity, highlighting the need for descriptors that accurately capture their structural and electronic properties. In this study, we focus on infrared (IR) spectra, which reflects molecular vibrational modes, and propose novel descriptors based on wavenumber information. We evaluated the predictive performance of these descriptors using two datasets: direct Pd-catalyzed arylation and Suzuki-Miyaura coupling reactions. The wavenumber-based IR descriptors outperformed conventional molecular descriptors and structural fingerprints (one-hot encoding, Mordred, MACCS, Morgan fingerprint, RDKit, and density functional theory). Notably, descriptors limited to the fingerprint region (0-1700 cm
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