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RESEARCH PAPER · Digital Discovery · 2026

Machine learning models for catalytic asymmetric reactions of simple alkenes: from enantioselectivity predictions to chemical insights

Ajnabiul Hoque, Nupur Jain, Divya R. Chenna, Raghavan B. Sunoj

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Open in your workspace →Saved 2026-10-14 · complete coverage
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Machine learning models for catalytic asymmetric reactions of simple alkenes: from enantioselectivity predictions to chemical insightsOriginalBenchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study0Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning03D, Structure-Based, Deep Learning Approach to Predict the Regioselectivity of Olefin Hydroformylations0Predicting Reactivity and Enantioselectivity from Small Experimental Datasets: A Case Study in Asymmetric Magnesium Catalysis0

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  1. Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study

    Journal of Cheminformatics · 2026-06-12

    Eduardo Aguilar-Bejarano, Declan Galvin, David M. Rogers, Ender Özcan, Simon Woodward, Patrick J. Guiry, Grazziela Figueredo

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  2. Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning

    Journal of the American Chemical Society · 2026-07-23

    Nicholas Hadler, Evelyn Ramirez, Matthew Avaylon, Masha Elkin, N. Ian Rinehart, Michael W. Mahoney, Gunther H. Weber, Joscha Hoche, Jan Gerit Brandenburg, Talita Perciano, John F. Hartwig

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  3. 3D, Structure-Based, Deep Learning Approach to Predict the Regioselectivity of Olefin Hydroformylations

    Journal of the American Chemical Society · 2026-08-24

    Nicholas Hadler, N. Ian Rinehart, Masha Elkin, Jeremy Nicolai, Golsa Gheibi, Jiaqing Chen, Matthew Avaylon, Ross Maciejewski, Gunther H. Weber, Michael W. Mahoney, Talita Perciano, John F. Hartwig

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  4. Predicting Reactivity and Enantioselectivity from Small Experimental Datasets: A Case Study in Asymmetric Magnesium Catalysis

    ACS Catalysis · 2026-09-14

    Paulina Baczewska, Damian Nowak, Joanna A. Jaszczewska‐Adamczak, Rafał Adam Bachorz, Marcin Hoffmann, Jacek Młynarski

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