Deep Learning in Chemistry

Date

2019-06-13

Authors

Mater, Adam
Coote, Michelle

Journal Title

Journal ISSN

Volume Title

Publisher

American Chemical Society

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.

Description

Keywords

Machine learning, Representation learning, Deep learning, Computational chemistry, Drug design, Materials design, Synthesis planning, Open sourcing, Quantum mechanical calculations, Cheminformatics

Citation

Source

Journal of Chemical Information and Modeling

Type

Journal article

Book Title

Entity type

Access Statement

Open Access

License Rights

DOI

10.1021/acs.jcim.9b00266

Restricted until