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Machine learning approaches for the prediction of materials properties

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We give here a brief overview of the use of machine learning (ML) in our field, for chemists and materials scientists with no experience with these techniques. We illustrate the… Click to show full abstract

We give here a brief overview of the use of machine learning (ML) in our field, for chemists and materials scientists with no experience with these techniques. We illustrate the workflow of ML for computational studies of materials, with a specific interest in the prediction of materials properties. We present concisely the fundamental ideas of ML, and for each stage of the workflow, we give examples of the possibilities and questions to be considered in implementing ML-based modeling.

Keywords: materials properties; learning approaches; prediction materials; machine learning

Journal Title: APL Materials
Year Published: 2020

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