Title Molecular representations for machine learning / Grier M. Jones, Brittany Story, Vasileios Maroulas, & Konstantinos D. Vogiatzis

Published Washington, DC : American Chemical Society, [2023]

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Description 1 online resource : color illustrations Series ACS in focus ACS in focus Contents Introduction to Molecular Representations -- Graph-Based Representations -- Topology-Based Representations -- Physics-Based Representations Summary "This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications."-- Provided by publisher Bibliography Includes bibliographical references and index Notes Online resource; title from digital cover page (ACS, viewed 23 June, 2023) Subject Machine learning. Quantum theory. Machine learning Quantum theory Form Electronic book Author Story, Brittany, author Maroulas, Vasileios, author Vogiatzis, Konstantinos D., author ISBN 9780841299788 0841299781

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