Linewalker: line search for black box derivative-free optimization and surrogate model construction

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS
Dimitri J. Papageorgiou, Jan Kronqvist, Krishnan Kumaran
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Abstract

This paper describes a simple, but effective sampling method for optimizing and learning a discrete approximation (or surrogate) of a multi-dimensional function along a one-dimensional line segment of interest. The method does not rely on derivative information and the function to be learned can be a computationally-expensive “black box” function that must be queried via simulation or other means. It is assumed that the underlying function is noise-free and smooth, although the algorithm can still be effective when the underlying function is piecewise smooth. The method constructs a smooth surrogate on a set of equally-spaced grid points by evaluating the true function at a sparse set of judiciously chosen grid points. At each iteration, the surrogate’s non-tabu local minima and maxima are identified as candidates for sampling. Tabu search constructs are also used to promote diversification. If no non-tabu extrema are identified, a simple exploration step is taken by sampling the midpoint of the largest unexplored interval. The algorithm continues until a user-defined function evaluation limit is reached. Numerous examples are shown to illustrate the algorithm’s efficacy and superiority relative to state-of-the-art methods, including Bayesian optimization and NOMAD, on primarily nonconvex test functions.

Abstract Image

Linewalker:用于黑盒无衍生优化和代用模型构建的线性搜索
本文介绍了一种简单而有效的采样方法,用于优化和学习沿感兴趣的一维线段的多维函数的离散近似值(或代用值)。该方法不依赖导数信息,要学习的函数可以是计算成本高昂的 "黑盒 "函数,必须通过模拟或其他方法进行查询。假设底层函数是无噪声和平滑的,但当底层函数是片断平滑时,该算法仍然有效。该方法在一组等间距的网格点上构建一个平滑的代理函数,方法是在一组经过审慎选择的稀疏网格点上评估真实函数。在每次迭代中,代用函数的非塔布局部最小值和最大值都会被确定为候选采样点。塔布搜索结构还用于促进多样化。如果没有识别出非塔布极值,就会采取简单的探索步骤,对最大的未探索区间的中点进行采样。该算法一直持续到达到用户定义的函数评估极限为止。大量示例说明了该算法的功效,以及相对于贝叶斯优化和 NOMAD 等最先进方法在主要非凸测试函数上的优越性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
ACS Applied Bio Materials
ACS Applied Bio Materials Chemistry-Chemistry (all)
CiteScore
9.40
自引率
2.10%
发文量
464
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