Predictingtheonsettemperature(Tg)ofGexSe1-xglasstransition:afeatureselectionbasedtwo-stagesupportvectorregressionmethod

被引:13
作者
Yue Liu [1 ,2 ]
Junming Wu [1 ]
Guang Yang [3 ]
Tianlu Zhao [1 ]
Siqi Shi [3 ,4 ]
机构
[1] School of Computer Engineering and Science, Shanghai University
[2] Shanghai Institute for Advanced Communication and Data Science, Shanghai University
[3] School of Materials Science and Engineering, Shanghai University
[4] Materials Genome Institute, Shanghai University
关键词
Onset temperature of glass transition; Machine learning; Support vector machine;
D O I
暂无
中图分类号
TQ171.1 [基础理论];
学科分类号
0805 ; 080502 ;
摘要
Despite the usage of both experimental and topological methods, realizing a rapid and accurate measurement of the onset temperature(Tg ) of GexSe1-xglass transition remains an open challenge. In this paper, a predictive model for the Tg in GexSe1-xglass system is presented by a machine learning method named feature selection based two-stage support vector regression(FSTS-SVR). Firstly, Pearson correlation coefficient(PCC) is used to select features highly correlated with Tg from the candidate features of GexSe1-x glass system. Secondly, in order to simulate the two-stage characteristic of Tg which is caused by structural variation with a turning point at x = 0.33 via the structural analysis, SVR is utilized to build predictive models for two stages separately and then the two achieved models are synthesized using a minimum error based model for Tg prediction. Compared with the topological and other methods based on SVR, the FSTS-SVR gives the highest predictive accuracy with the root mean square error(RMSE) and mean absolute percentage error(MAPE) of 10.64 K and 2.38%, respectively. This method is also expected to be more efficient for the prediction of Tg of other glass systems with the multi-stage characteristic.
引用
收藏
页码:1195 / 1203
页数:9
相关论文
共 28 条
[1]   Multi-scale computation methods: Their applications in lithium-ion battery research and development [J].
施思齐 ;
高健 ;
刘悦 ;
赵彦 ;
武曲 ;
琚王伟 ;
欧阳楚英 ;
肖睿娟 .
Chinese Physics B, 2016, (01) :178-201
[2]  
Predicting the thermodynamic stability of perovskite oxides using machine learning models[J] . Wei Li,Ryan Jacobs,Dane Morgan.Computational Materials Science . 2018
[3]  
The onset temperature ( T g ) of As x Se 1 ?x glasses transition prediction: A comparison of topological and regression analysis methods[J] . Yue Liu,Tianlu Zhao,Guang Yang,Wangwei Ju,Siqi Shi.Computational Materials Science . 2017
[4]  
Materials discovery and design using machine learning[J] . Yue Liu,Tianlu Zhao,Wangwei Ju,Siqi Shi.Journal of Materiomics . 2017
[5]  
Material functionalities from molecular rigidity: Maxwell’s modern legacy[J] . Matthieu Micoulaut,Yuanzheng Yue.MRS Bulletin . 2017 (1)
[6]   Vision for Data and Informatics in the Future Materials Innovation Ecosystem [J].
Kalidindi, Surya R. ;
Medford, Andrew J. ;
Mcdowell, David L. .
JOM, 2016, 68 (08) :2126-2137
[7]  
Materials science with large-scale data and informatics: Unlocking new opportunities[J] . Joanne Hill,Gregory Mulholland,Kristin Persson,Ram Seshadri,Chris Wolverton,Bryce Meredig.MRS Bulletin . 2016 (5)
[8]  
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships[J] . Anubhav Jain,Geoffroy Hautier,Shyue Ping Ong,Kristin Persson.Journal of Materials Research . 2016 (8)
[9]   High Glass Transition Temperature Barium Silicophosphate Glasses Designed with Topological Constraint Theory [J].
Ji, Xiaoming ;
Zeng, Huidan ;
Li, Xiang ;
Ye, Feng ;
Chen, Jianding ;
Chen, Guorong .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2016, 99 (04) :1255-1258
[10]  
Physical properties of the Ge x Se 1<ce:hsp sp="0.12"/>?<ce:hsp sp="0.12"/> x glasses in the 0<ce:hsp sp="0.12"/><<ce:hsp sp="0.12"/> x <ce:hsp sp="0.12"/><<ce:hsp sp="0.12"/>0.42 range in correlation with their structure[J] . Guang Yang,Yann Gueguen,Jean-Christophe Sangleboeuf,Tanguy Rouxel,Catherine Boussard-Plédel,Johann Troles,Pierre Lucas,Bruno Bureau.Journal of Non-Crystalline Solids . 2013