One of the most exciting tools that have entered the material science toolbox in recent years is machine learning.This collection of statistical methods has already proved to be capable of considerably speeding up bot...One of the most exciting tools that have entered the material science toolbox in recent years is machine learning.This collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied research.At present,we are witnessing an explosion of works that develop and apply machine learning to solid-state systems.We provide a comprehensive overview and analysis of the most recent research in this topic.As a starting point,we introduce machine learning principles,algorithms,descriptors,and databases in materials science.We continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal structure.Then we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine learning.We review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of applications.Two major questions are always the interpretability of and the physical understanding gained from machine learning models.We consider therefore the different facets of interpretability and their importance in materials science.Finally,we propose solutions and future research paths for various challenges in computational materials science.展开更多
文摘One of the most exciting tools that have entered the material science toolbox in recent years is machine learning.This collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied research.At present,we are witnessing an explosion of works that develop and apply machine learning to solid-state systems.We provide a comprehensive overview and analysis of the most recent research in this topic.As a starting point,we introduce machine learning principles,algorithms,descriptors,and databases in materials science.We continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal structure.Then we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine learning.We review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of applications.Two major questions are always the interpretability of and the physical understanding gained from machine learning models.We consider therefore the different facets of interpretability and their importance in materials science.Finally,we propose solutions and future research paths for various challenges in computational materials science.
