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Incorporating variable importance into kernel PLS for modeling the structure-activity relationship

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成果类型:
期刊论文
作者:
Huang, Xin*;Luo, Yi-Ping;Xu, Qing-Song;Liang, Yi-Zeng
通讯作者:
Huang, Xin
作者机构:
[Huang, Xin; Luo, Yi-Ping] Hunan City Univ, Dept Math, Yiyang 413000, Peoples R China.
[Xu, Qing-Song] Cent S Univ, Sch Math & Stat, Changsha 410075, Hunan, Peoples R China.
[Liang, Yi-Zeng] Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Hunan, Peoples R China.
通讯机构:
[Huang, Xin] H
Hunan City Univ, Dept Math, Yiyang 413000, Peoples R China.
语种:
英文
关键词:
Kernel partial least squares (KPLS);Variable importance (VI);Kernel methods;Regression coefficients;Structure–activity relationship (SAR)
期刊:
Journal of Mathematical Chemistry
ISSN:
0259-9791
年:
2018
卷:
56
期:
3
页码:
713-727
基金类别:
National Bureau of Statistics of P.R. China [2015LY79]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [2016JJ2011]; Hunan Provincial Education Department of China [16C0295]
机构署名:
本校为第一且通讯机构
院系归属:
理学院
摘要:
Kernel partial least squares (KPLS) has become popular techniques for chemical and biological modeling, which is a nonlinear extension of linear PLS. Training samples are transformed into a feature space via a nonlinear mapping, and then PLS algorithm can be carried out in the feature space. However, one of the main limitations of KPLS is that each feature is given the same importance in the kernel matrix, thus explaining the poor performance of KPLS for data with many irrelevant features. In this study, we provide a new strategy incorporated v...

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