混合选择实验的模拟退火优化设计

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS
Yicheng Mao , Roselinde Kessels
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引用次数: 0

摘要

混合选择实验调查人们对由不同成分组成的产品的偏好。为了保证实验设计的质量,许多研究者采用贝叶斯优化设计方法。有效的搜索算法是获得这种设计的关键。然而,在混合选择实验领域的研究并不广泛。我们的论文率先使用模拟退火(SA)算法来构建混合选择实验的贝叶斯最优设计。我们的SA算法不仅接受较优解,而且有一定的接受劣解的概率。这种方法有效地防止了快速收敛,从而能够更广泛地探索解决方案空间。虽然我们的SA算法可能比广泛使用的混合坐标交换方法启动速度慢,但在合理的运行时间后,它通常会产生更高质量的混合选择设计。我们通过大量的计算实验和现实生活中的例子证明了我们的SA算法的优越性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Optimal designs for mixture choice experiments by simulated annealing
Mixture choice experiments investigate people’s preferences for products composed of different ingredients. To ensure the quality of the experimental design, many researchers use Bayesian optimal design methods. Efficient search algorithms are essential for obtaining such designs. Yet, research in the field of mixture choice experiments is not extensive. Our paper pioneers the use of a simulated annealing (SA) algorithm to construct Bayesian optimal designs for mixture choice experiments. Our SA algorithm not only accepts better solutions, but also has a certain probability of accepting inferior solutions. This approach effectively prevents rapid convergence, enabling broader exploration of the solution space. Although our SA algorithm may start more slowly than the widely used mixture coordinate-exchange method, it generally produces higher-quality mixture choice designs after a reasonable runtime. We demonstrate the superior performance of our SA algorithm through extensive computational experiments and a real-life example.
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来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
期刊介绍: Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data. The journal deals with the following topics: 1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.) 2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered. 3) Development of new software that provides novel tools or truly advances the use of chemometrical methods. 4) Well characterized data sets to test performance for the new methods and software. The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.
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