Authors
James Damewood, Jessica Karaguesian, Jaclyn R Lunger, Aik Rui Tan, Mingrou Xie, Jiayu Peng, Rafael Gómez-Bombarelli
Publication date
2023/7/3
Source
Annual Review of Materials Research
Volume
53
Issue
1
Pages
399-426
Publisher
Annual Reviews
Description
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning the relations between composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by an ML model. Data sets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and properties of interest. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs for ML models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that …
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Scholar articles
J Damewood, J Karaguesian, JR Lunger, AR Tan… - Annual Review of Materials Research, 2023