从胶体粒子的布朗动态模拟中学习有效的SDEs

IF 3.2 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Molecular Systems Design & Engineering Pub Date : 2023-04-05 DOI:10.1039/D2ME00086E
Nikolaos Evangelou, Felix Dietrich, Juan M. Bello-Rivas, Alex J. Yeh, Rachel S. Hendley, Michael A. Bevan and Ioannis G. Kevrekidis
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引用次数: 0

摘要

我们构建了一个简化的,数据驱动的,参数依赖于电场介导的胶体结晶的有效随机微分方程(eSDE),使用从布朗动力学模拟中获得的数据。我们使用扩散映射(一种流形学习算法)来识别一组有用的潜在可观测值。在这个潜在空间中,我们使用受数值随机积分器启发的深度学习架构来识别eSDE,并将其与传统的Kramers-Moyal展开估计进行比较。我们证明了得到的变量和学习到的动力学准确地编码了布朗动力学模拟的物理性质。我们进一步说明,我们的简化模型捕获相应的实验数据的动态。我们的降维/降维模型识别方法可以很容易地移植到广泛的粒子系统动力学实验/模型中。
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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Learning effective SDEs from Brownian dynamic simulations of colloidal particles†

We construct a reduced, data-driven, parameter dependent effective stochastic differential equation (eSDE) for electric-field mediated colloidal crystallization using data obtained from Brownian dynamics simulations. We use diffusion maps (a manifold learning algorithm) to identify a set of useful latent observables. In this latent space we identify an eSDE using a deep learning architecture inspired by numerical stochastic integrators and compare it with the traditional Kramers–Moyal expansion estimation. We show that the obtained variables and the learned dynamics accurately encode the physics of the Brownian dynamic simulations. We further illustrate that our reduced model captures the dynamics of corresponding experimental data. Our dimension reduction/reduced model identification approach can be easily ported to a broad class of particle systems dynamics experiments/models.

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来源期刊
Molecular Systems Design & Engineering
Molecular Systems Design & Engineering Engineering-Biomedical Engineering
CiteScore
6.40
自引率
2.80%
发文量
144
期刊介绍: Molecular Systems Design & Engineering provides a hub for cutting-edge research into how understanding of molecular properties, behaviour and interactions can be used to design and assemble better materials, systems, and processes to achieve specific functions. These may have applications of technological significance and help address global challenges.
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