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Numerical analysis of physics-informed neural networks and related models in physics-informed machine learning 物理信息机器学习中的物理信息神经网络和相关模型的数值分析
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2024-09-04 DOI: 10.1017/s0962492923000089
Tim De Ryck, Siddhartha Mishra

Physics-informed neural networks (PINNs) and their variants have been very popular in recent years as algorithms for the numerical simulation of both forward and inverse problems for partial differential equations. This article aims to provide a comprehensive review of currently available results on the numerical analysis of PINNs and related models that constitute the backbone of physics-informed machine learning. We provide a unified framework in which analysis of the various components of the error incurred by PINNs in approximating PDEs can be effectively carried out. We present a detailed review of available results on approximation, generalization and training errors and their behaviour with respect to the type of the PDE and the dimension of the underlying domain. In particular, we elucidate the role of the regularity of the solutions and their stability to perturbations in the error analysis. Numerical results are also presented to illustrate the theory. We identify training errors as a key bottleneck which can adversely affect the overall performance of various models in physics-informed machine learning.

物理信息神经网络(PINNs)及其变体作为偏微分方程正演和反演问题数值模拟的算法,近年来非常流行。本文旨在全面综述目前对构成物理信息机器学习支柱的 PINNs 及其相关模型进行数值分析的成果。我们提供了一个统一的框架,在此框架下可以有效地分析 PINN 在逼近 PDE 时产生的各种误差。我们详细回顾了近似误差、泛化误差和训练误差的现有结果,以及它们与 PDE 类型和底层领域维度有关的行为。特别是,我们阐明了解的正则性及其对扰动的稳定性在误差分析中的作用。我们还给出了数值结果,以说明该理论。我们发现训练误差是一个关键瓶颈,会对物理信息机器学习中各种模型的整体性能产生不利影响。
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引用次数: 0
The Moment-SOS hierarchy: Applications and related topics Moment-SOS 层次结构:应用和相关主题
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2024-09-04 DOI: 10.1017/s0962492923000053
Jean B. Lasserre

The Moment-SOS hierarchy, first introduced in optimization in 2000, is based on the theory of the S-moment problem and its dual counterpart: polynomials that are positive on S. It turns out that this methodology can also be used to solve problems with positivity constraints ‘f(x) ≥ 0 for all $mathbf{x}in S$’ or linear constraints on Borel measures. Such problems can be viewed as specific instances of the generalized moment problem (GMP), whose list of important applications in various domains of science and engineering is almost endless. We describe this methodology in optimization and also in two other applications for illustration. Finally we also introduce the Christoffel function and reveal its links with the Moment-SOS hierarchy and positive polynomials.

2000 年,Moment-SOS 层次结构首次被引入优化领域,它基于 S 时刻问题及其对偶问题的理论:在 S 上为正的多项式。事实证明,这种方法也可以用来解决具有正约束条件 "f(x) ≥ 0 for all $mathbf{x}in S$"或伯尔量的线性约束条件的问题。这些问题可以看作是广义矩问题(GMP)的具体实例,而广义矩问题在科学和工程学各个领域的重要应用不胜枚举。我们将在优化和其他两个应用中介绍这种方法,以资说明。最后,我们还介绍了 Christoffel 函数,并揭示了它与矩-SOS 层次和正多项式之间的联系。
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引用次数: 0
Adaptive finite element methods 自适应有限元方法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2024-09-04 DOI: 10.1017/s0962492924000011
Andrea Bonito, Claudio Canuto, Ricardo H. Nochetto, Andreas Veeser

This is a survey of the theory of adaptive finite element methods (AFEMs), which are fundamental to modern computational science and engineering but whose mathematical assessment is a formidable challenge. We present a self-contained and up-to-date discussion of AFEMs for linear second-order elliptic PDEs and dimension d > 1, with emphasis on foundational issues. After a brief review of functional analysis and basic finite element theory, including piecewise polynomial approximation in graded meshes, we present the core material for coercive problems. We start with a novel a posteriori error analysis applicable to rough data, which delivers estimators fully equivalent to the solution error. They are used in the design and study of three AFEMs depending on the structure of data. We prove linear convergence of these algorithms and rate-optimality provided the solution and data belong to suitable approximation classes. We also address the relation between approximation and regularity classes. We finally extend this theory to discontinuous Galerkin methods as prototypes of non-conforming AFEMs, and beyond coercive problems to inf-sup stable AFEMs.

这是一本关于自适应有限元方法(AFEMs)理论的研究报告,AFEMs 是现代计算科学和工程学的基础,但其数学评估却是一项艰巨的挑战。我们对线性二阶椭圆 PDEs 和维数 d > 1 的自适应有限元方法进行了自成一体的最新讨论,重点是基础问题。在简要回顾了函数分析和基本有限元理论(包括分级网格中的分次多项式逼近)之后,我们介绍了强制问题的核心材料。我们首先介绍一种适用于粗糙数据的新型后验误差分析,它提供了与解误差完全等效的估计值。根据数据结构,它们被用于设计和研究三种 AFEM。我们证明了这些算法的线性收敛性和速率最优性,前提是解和数据属于合适的近似类。我们还讨论了近似类和正则类之间的关系。最后,我们将这一理论推广到非连续 Galerkin 方法,将其作为非正则 AFEM 的原型,并将其超越强制问题,推广到 inf-sup 稳定 AFEM。
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引用次数: 0
Optimal experimental design: Formulations and computations 最佳实验设计:公式与计算
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2024-09-04 DOI: 10.1017/s0962492924000023
Xun Huan, Jayanth Jagalur, Youssef Marzouk

Questions of ‘how best to acquire data’ are essential to modelling and prediction in the natural and social sciences, engineering applications, and beyond. Optimal experimental design (OED) formalizes these questions and creates computational methods to answer them. This article presents a systematic survey of modern OED, from its foundations in classical design theory to current research involving OED for complex models. We begin by reviewing criteria used to formulate an OED problem and thus to encode the goal of performing an experiment. We emphasize the flexibility of the Bayesian and decision-theoretic approach, which encompasses information-based criteria that are well-suited to nonlinear and non-Gaussian statistical models. We then discuss methods for estimating or bounding the values of these design criteria; this endeavour can be quite challenging due to strong nonlinearities, high parameter dimension, large per-sample costs, or settings where the model is implicit. A complementary set of computational issues involves optimization methods used to find a design; we discuss such methods in the discrete (combinatorial) setting of observation selection and in settings where an exact design can be continuously parametrized. Finally we present emerging methods for sequential OED that build non-myopic design policies, rather than explicit designs; these methods naturally adapt to the outcomes of past experiments in proposing new experiments, while seeking coordination among all experiments to be performed. Throughout, we highlight important open questions and challenges.

如何最好地获取数据 "的问题对于自然科学、社会科学、工程应用等领域的建模和预测至关重要。最优实验设计(OED)将这些问题形式化,并创建了回答这些问题的计算方法。本文系统地介绍了现代 OED,从其在经典设计理论中的基础到当前涉及复杂模型 OED 的研究。首先,我们回顾了用于制定 OED 问题的标准,从而对实验目标进行编码。我们强调贝叶斯和决策理论方法的灵活性,它包含了基于信息的标准,非常适合非线性和非高斯统计模型。然后,我们讨论了估算或限定这些设计标准值的方法;由于存在强非线性、高参数维度、每样本成本高或模型隐含等问题,这项工作可能相当具有挑战性。计算问题的另一个补充集涉及用于寻找设计的优化方法;我们将讨论观察选择的离散(组合)设置和精确设计可连续参数化设置中的此类方法。最后,我们介绍了建立非近视设计策略而非显式设计的新出现的顺序 OED 方法;这些方法在提出新实验时自然会适应过去实验的结果,同时寻求所有待执行实验之间的协调。在整个过程中,我们强调了重要的开放性问题和挑战。
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引用次数: 0
Floating-point arithmetic 浮点算术
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492922000101
S. Boldo, C. Jeannerod, G. Melquiond, Jean-Michel Muller
Floating-point numbers have an intuitive meaning when it comes to physics-based numerical computations, and they have thus become the most common way of approximating real numbers in computers. The IEEE-754 Standard has played a large part in making floating-point arithmetic ubiquitous today, by specifying its semantics in a strict yet useful way as early as 1985. In particular, floating-point operations should be performed as if their results were first computed with an infinite precision and then rounded to the target format. A consequence is that floating-point arithmetic satisfies the ‘standard model’ that is often used for analysing the accuracy of floating-point algorithms. But that is only scraping the surface, and floating-point arithmetic offers much more. In this survey we recall the history of floating-point arithmetic as well as its specification mandated by the IEEE-754 Standard. We also recall what properties it entails and what every programmer should know when designing a floating-point algorithm. We provide various basic blocks that can be implemented with floating-point arithmetic. In particular, one can actually compute the rounding error caused by some floating-point operations, which paves the way to designing more accurate algorithms. More generally, properties of floating-point arithmetic make it possible to extend the accuracy of computations beyond working precision.
当涉及到基于物理的数值计算时,浮点数具有直观的含义,因此它们已成为计算机中近似实数的最常见方式。IEEE-754标准早在1985年就以严格而有用的方式规定了浮点运算的语义,在使浮点运算在今天无处不在方面发挥了很大的作用。特别是,执行浮点操作时,应该把它们的结果首先以无限精度计算,然后四舍五入到目标格式。其结果是,浮点运算满足通常用于分析浮点算法精度的“标准模型”。但这仅仅是皮毛,浮点运算提供了更多。在这个调查中,我们回顾了浮点运算的历史,以及它在IEEE-754标准中规定的规范。我们还回顾了它所需要的属性以及每个程序员在设计浮点算法时应该知道的内容。我们提供了各种可以用浮点运算实现的基本块。特别是,可以实际计算由某些浮点操作引起的舍入误差,这为设计更精确的算法铺平了道路。更一般地说,浮点运算的特性使计算精度超越工作精度成为可能。
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引用次数: 14
ANU volume 32 Cover and Back matter 澳大利亚国立大学第32卷封面和封底
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/s0962492923000041
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引用次数: 0
The virtual element method 虚元法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492922000095
L. Beirão Da Veiga, F. Brezzi, L. D. Marini, A. Russo
The present review paper has several objectives. Its primary aim is to give an idea of the general features of virtual element methods (VEMs), which were introduced about a decade ago in the field of numerical methods for partial differential equations, in order to allow decompositions of the computational domain into polygons or polyhedra of a very general shape. Nonetheless, the paper is also addressed to readers who have already heard (and possibly read) about VEMs and are interested in gaining more precise information, in particular concerning their application in specific subfields such as ${C}^1$ -approximations of plate bending problems or approximations to problems in solid and fluid mechanics.
本综述有几个目的。它的主要目的是给出虚元方法(virtual element methods, VEMs)的一般特征的概念,这种方法是大约十年前在偏微分方程数值方法领域引入的,目的是允许将计算域分解成非常一般形状的多边形或多面体。尽管如此,这篇论文也是写给那些已经听说过(可能读过)虚拟机械设备,并有兴趣获得更精确信息的读者的,特别是关于它们在特定子领域的应用,如${C}^1$ -板弯曲问题的近似或固体和流体力学问题的近似。
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引用次数: 0
Low-rank tensor methods for partial differential equations 偏微分方程的低阶张量方法
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492922000125
M. Bachmayr
Low-rank tensor representations can provide highly compressed approximations of functions. These concepts, which essentially amount to generalizations of classical techniques of separation of variables, have proved to be particularly fruitful for functions of many variables. We focus here on problems where the target function is given only implicitly as the solution of a partial differential equation. A first natural question is under which conditions we should expect such solutions to be efficiently approximated in low-rank form. Due to the highly nonlinear nature of the resulting low-rank approximations, a crucial second question is at what expense such approximations can be computed in practice. This article surveys basic construction principles of numerical methods based on low-rank representations as well as the analysis of their convergence and computational complexity.
低秩张量表示可以提供函数的高度压缩近似。这些概念本质上相当于经典变量分离技术的推广,已被证明对许多变量的函数特别有成效。我们在这里关注的问题是,目标函数只是作为偏微分方程的解隐式给出的。第一个自然问题是,在什么条件下,我们应该期望以低秩形式有效地近似这些解。由于由此产生的低秩近似具有高度非线性的性质,关键的第二个问题是在实践中可以以何种代价计算这些近似。本文综述了基于低秩表示的数值方法的基本构造原理,并分析了它们的收敛性和计算复杂性。
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引用次数: 3
Compatible finite element methods for geophysical fluid dynamics 地球物理流体动力学的兼容有限元方法
1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/s0962492923000028
Colin J. Cotter
This article surveys research on the application of compatible finite element methods to large-scale atmosphere and ocean simulation. Compatible finite element methods extend Arakawa’s C-grid finite difference scheme to the finite element world. They are constructed from a discrete de Rham complex, which is a sequence of finite element spaces linked by the operators of differential calculus. The use of discrete de Rham complexes to solve partial differential equations is well established, but in this article we focus on the specifics of dynamical cores for simulating weather, oceans and climate. The most important consequence of the discrete de Rham complex is the Hodge–Helmholtz decomposition, which has been used to exclude the possibility of several types of spurious oscillations from linear equations of geophysical flow. This means that compatible finite element spaces provide a useful framework for building dynamical cores. In this article we introduce the main concepts of compatible finite element spaces, and discuss their wave propagation properties. We survey some methods for discretizing the transport terms that arise in dynamical core equation systems, and provide some example discretizations, briefly discussing their iterative solution. Then we focus on the recent use of compatible finite element spaces in designing structure preserving methods, surveying variational discretizations, Poisson bracket discretizations and consistent vorticity transport.
本文综述了相容有限元方法在大尺度大气和海洋模拟中的应用研究。兼容有限元方法将Arakawa的c网格有限差分格式扩展到有限元领域。它们是由一个离散的de Rham复合体构成的,它是一个由微分算子连接的有限元空间序列。使用离散de Rham复合体来求解偏微分方程已经很好地建立了,但在本文中,我们将重点放在模拟天气、海洋和气候的动力核的细节上。离散de Rham复合体的最重要的结果是Hodge-Helmholtz分解,它已被用来排除几种类型的虚假振荡的可能性从地球物理流动的线性方程。这意味着兼容的有限元空间为构建动力核心提供了一个有用的框架。本文介绍了相容有限元空间的主要概念,并讨论了它们的波传播特性。本文综述了对动力核心方程组中出现的输运项进行离散化的一些方法,并给出了一些离散化的例子,简要讨论了它们的迭代解。然后重点介绍了相容有限元空间在设计结构保持方法、测量变分离散化、泊松支架离散化和一致涡量输运等方面的最新应用。
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引用次数: 2
Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning 克服分子动力学中的时间尺度障碍:转移算子、变分原理和机器学习
IF 14.2 1区 数学 Q1 MATHEMATICS Pub Date : 2023-05-01 DOI: 10.1017/S0962492923000016
C. Schütte, Stefan Klus, C. Hartmann
One of the main challenges in molecular dynamics is overcoming the ‘timescale barrier’: in many realistic molecular systems, biologically important rare transitions occur on timescales that are not accessible to direct numerical simulation, even on the largest or specifically dedicated supercomputers. This article discusses how to circumvent the timescale barrier by a collection of transfer operator-based techniques that have emerged from dynamical systems theory, numerical mathematics and machine learning over the last two decades. We will focus on how transfer operators can be used to approximate the dynamical behaviour on long timescales, review the introduction of this approach into molecular dynamics, and outline the respective theory, as well as the algorithmic development, from the early numerics-based methods, via variational reformulations, to modern data-based techniques utilizing and improving concepts from machine learning. Furthermore, its relation to rare event simulation techniques will be explained, revealing a broad equivalence of variational principles for long-time quantities in molecular dynamics. The article will mainly take a mathematical perspective and will leave the application to real-world molecular systems to the more than 1000 research articles already written on this subject.
分子动力学的主要挑战之一是克服“时间尺度障碍”:在许多现实分子系统中,生物上重要的罕见跃迁发生在无法直接数值模拟的时间尺度上,即使是在最大或专门的超级计算机上。本文讨论了如何通过一系列基于传递算子的技术来规避时间尺度障碍,这些技术在过去二十年中出现在动力系统理论、数值数学和机器学习中。我们将专注于如何使用转移算子来近似长时间尺度上的动力学行为,回顾这种方法在分子动力学中的引入,并概述各自的理论以及算法发展,从早期的基于数值的方法,通过变分公式,涉及利用和改进机器学习概念的现代基于数据的技术。此外,还将解释它与罕见事件模拟技术的关系,揭示分子动力学中长时间量的变分原理的广泛等价性。这篇文章将主要从数学的角度出发,并将把对现实世界分子系统的应用留给已经撰写的1000多篇关于这一主题的研究文章。
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引用次数: 7
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Acta Numerica
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