Descriptors for Machine Learning of Materials Data

Atsuto Seko; Atsushi Togo; Isao Tanaka

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arXiv · 1709.01666

Descriptors for Machine Learning of Materials Data

Atsuto Seko·Atsushi Togo·Isao Tanaka

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Abstract

Descriptors, which are representations of compounds, play an essential role in machine learning of materials data. Although many representations of elements and structures of compounds are known, these representations are difficult to use as descriptors in their unchanged forms. This chapter shows how compounds in a dataset can be represented as descriptors and applied to machine-learning models for materials datasets.

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Atsuto Seko, Atsushi Togo, Isao Tanaka. 2017-09-06. Descriptors for Machine Learning of Materials Data. https://arxiv.org/abs/1709.01666

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