A New Bayesian Approach to Global Optimization on Parametrized Surfaces in $$\mathbb {R}^{3}$$

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-07-06 DOI:10.1007/s10957-024-02473-8
Anis Fradi, Chafik Samir, Ines Adouani
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Abstract

This work introduces a new Riemannian optimization method for registering open parameterized surfaces with a constrained global optimization approach. The proposed formulation leads to a rigorous theoretic foundation and guarantees the existence and the uniqueness of a global solution. We also propose a new Bayesian clustering approach where local distributions of surfaces are modeled with spherical Gaussian processes. The maximization of the posterior density is performed with Hamiltonian dynamics which provide a natural and computationally efficient spherical Hamiltonian Monte Carlo sampling. Experimental results demonstrate the efficiency of the proposed method.

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在 $$\mathbb {R}^{3}$ 中对参数化曲面进行全局优化的新贝叶斯方法
这项研究介绍了一种新的黎曼优化方法,该方法采用受约束的全局优化方法来注册开放参数化曲面。提出的方法具有严格的理论基础,并能保证全局解的存在性和唯一性。我们还提出了一种新的贝叶斯聚类方法,用球形高斯过程对曲面的局部分布进行建模。后验密度的最大化是通过哈密顿动力学来实现的,它提供了一种自然的、计算效率高的球形哈密顿蒙特卡罗采样。实验结果证明了所提方法的高效性。
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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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