Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction

We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction, and the Bayesian optimization is one of the selec...

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Bibliographic Details
Main Authors: Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi
Format: Article
Language:English
Published: Taylor & Francis Group 2022-12-01
Series:Science and Technology of Advanced Materials: Methods
Subjects:
crystal structure prediction
bayesian optimization
evolutionary algorithm
first-principles calculations
machine learning
materials informatics
Online Access:http://dx.doi.org/10.1080/27660400.2022.2055987

Internet

http://dx.doi.org/10.1080/27660400.2022.2055987

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