Deep Learning in Chemistry

Adam C. Mater, Michelle L. Coote*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    404 Citations (Scopus)

    Abstract

    Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical recombination of features to extract pertinent information and then learn the patterns represented in the data. Over the last eight years, its abilities have increasingly been applied to a wide variety of chemical challenges, from improving computational chemistry to drug and materials design and even synthesis planning. This review aims to explain the concepts of deep learning to chemists from any background and follows this with an overview of the diverse applications demonstrated in the literature. We hope that this will empower the broader chemical community to engage with this burgeoning field and foster the growing movement of deep learning accelerated chemistry.

    Original languageEnglish
    Pages (from-to)2545-2559
    Number of pages15
    JournalJournal of Chemical Information and Modeling
    Volume59
    Issue number6
    DOIs
    Publication statusPublished - 24 Jun 2019

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