IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
D. Pozharskiy, Noah J. Wichrowski, A. Duncan, G. Pavliotis, I. Kevrekidis
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引用次数: 6

摘要

求解无导数信息的高维优化问题的算法经常遇到“维数诅咒”,随着参数空间维数的增加而变得无效。有效低维问题的子类的一个特征是,只有几个参数(或它们的组合)对优化是重要的,必须详细探索。事先知道这些参数/组合将大大简化问题及其解决方案。我们提出了一个有效的(粗粒度的,“趋势”)优化器的数据驱动结构,基于从具有“内部”优化算法的简短模拟爆发集合中获得的数据,这有可能加速对参数空间的探索。这个“有效优化器”的轨迹很快被吸引到一个由少数相关参数组合参数化的慢流形上。我们利用数据挖掘/流形学习技术对模拟(内部优化器迭代)突发集合的结果动态地获得了这种低维有效优化流形的参数化,并利用它在局部沿着该流形向前“跳跃”。因此,我们可以将参数空间的探索偏向于少数重要的方向,并通过这种“包装算法”加快传统优化算法的收敛速度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Manifold learning for accelerating coarse-grained optimization
Algorithms proposed for solving high-dimensional optimization problems with no derivative information frequently encounter the "curse of dimensionality," becoming ineffective as the dimension of the parameter space grows. One feature of a subclass of such problems that are effectively low-dimensional is that only a few parameters (or combinations thereof) are important for the optimization and must be explored in detail. Knowing these parameters/ combinations in advance would greatly simplify the problem and its solution. We propose the data-driven construction of an effective (coarse-grained, "trend") optimizer, based on data obtained from ensembles of brief simulation bursts with an "inner" optimization algorithm, that has the potential to accelerate the exploration of the parameter space. The trajectories of this "effective optimizer" quickly become attracted onto a slow manifold parameterized by the few relevant parameter combinations. We obtain the parameterization of this low-dimensional, effective optimization manifold on the fly using data mining/manifold learning techniques on the results of simulation (inner optimizer iteration) burst ensembles and exploit it locally to "jump" forward along this manifold. As a result, we can bias the exploration of the parameter space towards the few, important directions and, through this "wrapper algorithm," speed up the convergence of traditional optimization algorithms.
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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