A review of molecular representation in the age of machine learning

DS Wigh, JM Goodman, AA Lapkin
Wiley Interdisciplinary Reviews: Computational …, 2022
Development Published: (Mar/2022)
DOI: https://doi.org/10.1002/wcms.1603
Abstract:

Research in chemistry increasingly requires interdisciplinary work prompted by, among other things, advances in computing, machine learning, and artificial intelligence. Everyone working with molecules, whether chemist or not, needs an understanding of the representation of molecules in a machine?readable format, as this is central to computational chemistry. Four classes of representations are introduced: string, connection table, feature?based, and computer?learned …

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