Journal of South China University of Technology(Natural Science Edition) ›› 2019, Vol. 47 ›› Issue (5): 48-55.doi: 10.12141/j.issn.1000-565X.180214

• Materials Science & Technology • Previous Articles     Next Articles

Elastic Property Prediction of Materials Based on Machine Learning and Feature Selection

 HU Jianjun1,2 CAO Zhuo 1 DAN Yabo 1 NIU Chengcheng3 LI Xiang1 QIAN Songrong1   

  1.  1. School of Mechanical Engineering,Guizhou University,Guiyang 550025,Guizhou,China; 2. Department of Computer Science and Engineering,University of South Carolina,Columbia 29208,America; 3. Key Laboratory of Advanced Manufacturing Technology of the Ministry of Education,Guizhou University,Guiyang 550025,Guizhou,China
  • Received:2018-05-07 Revised:2019-01-25 Online:2019-05-25 Published:2019-04-01
  • Contact: 胡建军( 1973-) ,男,博士,教授,主要从事机器学习、深度学习、材料信息学研究 E-mail:crowddesigner@163.com
  • About author:胡建军( 1973-) ,男,博士,教授,主要从事机器学习、深度学习、材料信息学研究
  • Supported by:
     Supported by the National Natural Science Foundation of China( 51741101)

Abstract: This paper deals with the elastic property prediction of inorganic materials by using three feature selection methods ( Filter,RFE and LASSO) and three machine learning algorithms ( linear regression,ridge regression and support vector regression) . In the investigation,first,the best feature subset is selected to predict the elastic properties of inorganic compounds from a large number of multi-scale feature sets. Next,the most effective model that combines both feature selection and machine learning is identified for predicting the elastic properties of materials. Then,the performances of different combinations of feature selection methods and machine learning models are compared by anlyzing the feature subset obtained via different feature selection methods. Experimental results indicate that ( 1) Filter + SVR method helps to achieve the best prediction performance; ( 2) the machine learning model has greater influence on the prediction results than the feature selection method; and ( 3) the feature subset selected by the feature selection method mainly includes the material characteristics such as melting point,crystal structure and Mendeleev number. This research provides a way to finding predictive descriptors for elastic property of inorganic compounds and developing more effective prediction methods.

Key words: materials informatics, feature selection, machine learning, elastic property prediction

CLC Number: