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RESEARCH PAPER · Royal Society of Chemistry eBooks · 2020

Machine Learning for Chemical Synthesis

Alexe L. Haywood, Joseph Redshaw, Thomas Gaertner, Adam Taylor, Andy M. Mason, Jonathan D. Hirst

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7 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Machine Learning for Chemical SynthesisOriginalPredicting Reaction Yields via Supervised Learning187Machine Learning in Chemical Product Engineering: The State of the Art and a Guide for Newcomers61The Evolution of Data-Driven Modeling in Organic Chemistry185Kernel Methods for Predicting Yields of Chemical Reactions47Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 111On the use of Machine Learning modeling tools in chemical process and product engineering0Empowering Reactivity Predictions through Noise-Based Data Augmentation15

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  1. Predicting Reaction Yields via Supervised Learning

    Accounts of Chemical Research · 2021-03-31

    Andrzej M. Żurański, Jesus I. Martinez Alvarado, Benjamin J. Shields, Abigail G. Doyle

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  2. Machine Learning in Chemical Product Engineering: The State of the Art and a Guide for Newcomers

    Processes · 2021-08-20

    Cindy Trinh, Dimitrios Meimaroglou, Sandrine Hoppe

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  3. The Evolution of Data-Driven Modeling in Organic Chemistry

    ACS Central Science · 2021-10-19

    Wendy L. Williams, Lingyu Zeng, Tobias Gensch, Matthew S. Sigman, Abigail G. Doyle, Eric V. Anslyn

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  4. Kernel Methods for Predicting Yields of Chemical Reactions

    Journal of Chemical Information and Modeling · 2021-10-26

    Alexe L. Haywood, Joseph Redshaw, Magnus W. D. Hanson‐Heine, Adam R. Taylor, Alex Brown, Andrew M. Mason, Thomas Gärtner, Jonathan D. Hirst

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  5. Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1

    Molecules · 2021-12-10

    Jiajun Zhou, Shiying Wu, Boon Giin Lee, Tianwei Chen, Ziqi He, Yukun Lei, Bencan Tang, Jonathan D. Hirst

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  6. On the use of Machine Learning modeling tools in chemical process and product engineering

    Unknown journal · 2023-11-24

    Cindy Trinh

    Read original paper ↗ ·

  7. Empowering Reactivity Predictions through Noise-Based Data Augmentation

    Journal of the American Chemical Society · 2025-09-02

    Julian A. Hueffel, Quentin P. Bindschaedler, Francesco Sala, Franziska Schoenebeck

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