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We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…

Chemical Physics · Physics 2018-08-20 Pavlo O. Dral , Alec Owens , Sergei N. Yurchenko , Walter Thiel

In the context of numerical solution of PDEs, dynamic mesh redistribution methods (r-adaptive methods) are an important procedure for increasing the resolution in regions of interest, without modifying the connectivity of the mesh. Key to…

Numerical Analysis · Mathematics 2018-10-17 Chris J. Budd , Andrew T. T. McRae , Colin J. Cotter

The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…

Chemical Physics · Physics 2023-11-30 Silvan Käser , Markus Meuwly

We consider within a finite element approach the usage of different adaptively refined meshes for different variables in systems of nonlinear, time-depended PDEs. To resolve different solution behaviours of these variables, the meshes can…

Numerical Analysis · Mathematics 2010-05-27 Thomas Witkowski , Axel Voigt

This chapter provides an overview of state-of-the-art adaptive finite element methods (AFEMs) for the numerical solution of second-order elliptic partial differential equations (PDEs), where the primary focus is on the optimal interplay of…

Numerical Analysis · Mathematics 2024-04-11 Philipp Bringmann , Ani Miraçi , Dirk Praetorius

In this paper we present a new Eulerian finite element method for the discretization of scalar partial differential equations on evolving surfaces. In this method we use the restriction of standard space-time finite element spaces on a…

Numerical Analysis · Mathematics 2022-12-26 Hauke Sass , Arnold Reusken

We introduce a robust first order accurate meshfree method to numerically solve time-dependent nonlinear conservation laws. The main contribution of this work is the meshfree construction of first order consistent summation by parts…

Numerical Analysis · Mathematics 2024-11-07 Samuel Kwan , Jesse Chan

There are plenty of applications and analysis for time-independent elliptic partial differential equations in the literature hinting at the benefits of overtesting by using more collocation conditions than the number of basis functions.…

Numerical Analysis · Mathematics 2023-12-14 Meng Chen , Ka Chun Cheung , Leevan Ling

Recent works have shown that deep neural networks can be employed to solve partial differential equations, giving rise to the framework of physics informed neural networks. We introduce a generalization for these methods that manifests as a…

Numerical Analysis · Mathematics 2021-03-25 Remco van der Meer , Cornelis Oosterlee , Anastasia Borovykh

In this paper we present a high-order kernel method for numerically solving diffusion and reaction-diffusion partial differential equations (PDEs) on smooth, closed surfaces embedded in $\mathbb{R}^d$. For two-dimensional surfaces embedded…

Numerical Analysis · Mathematics 2012-06-04 Edward J. Fuselier , Grady B. Wright

In this contribution, we generalize the concept of \textit{optimally accurate operators} proposed and used in a series of studies on the simulation of seismic wave propagation, particularly based on Geller \& Takeuchi (1995). Although these…

Geophysics · Physics 2025-05-06 Nobuaki Fuji , Thibault Duretz

In this paper, we propose a meshfree method based on the Gaussian radial basis function (RBF) to solve both classical and fractional PDEs. The proposed method takes advantage of the analytical Laplacian of Gaussian functions so as to…

Numerical Analysis · Mathematics 2021-06-21 John Burkardt , Yixuan Wu , Yanzhi Zhang

In this paper, we propose and study neural network based methods for solutions of high-dimensional quadratic porous medium equation (QPME). Three variational formulations of this nonlinear PDE are presented: a strong formulation and two…

Numerical Analysis · Mathematics 2022-05-09 Jianfeng Lu , Min Wang

This work presents a convex-optimization-based framework for analysis and control of nonlinear partial differential equations. The approach uses a particular weak embedding of the nonlinear PDE, resulting in a linear equation in the space…

Optimization and Control · Mathematics 2018-04-23 Milan Korda , Didier Henrion , Jean-Bernard Lasserre

We introduce a simple, rigorous, and unified framework for solving nonlinear partial differential equations (PDEs), and for solving inverse problems (IPs) involving the identification of parameters in PDEs, using the framework of Gaussian…

Numerical Analysis · Mathematics 2021-08-12 Yifan Chen , Bamdad Hosseini , Houman Owhadi , Andrew M Stuart

In this paper, we propose a mesh-free numerical method for solving elliptic PDEs on unknown manifolds, identified with randomly sampled point cloud data. The PDE solver is formulated as a spectral method where the test function space is the…

Numerical Analysis · Mathematics 2023-05-03 Qile Yan , Shixiao Jiang , John Harlim

We present a novel Eulerian meshless method for two-phase flows with arbitrary embedded geometries. The spatial derivatives are computed using the meshless generalized finite difference method (GFDM). The sharp phase interface is tracked…

Fluid Dynamics · Physics 2024-06-27 Anand S Bharadwaj , Pratik Suchde , Prapanch Nair

We overview a series of recent works addressing numerical simulations of partial differential equations in the presence of some elements of randomness. The specific equations manipulated are linear elliptic, and arise in the context of…

Numerical Analysis · Mathematics 2016-04-19 Claude Le Bris , Frederic Legoll

This paper investigates solution strategies for nonlinear problems in Hilbert spaces, such as nonlinear partial differential equations (PDEs) in Sobolev spaces, when only finite measurements are available. We formulate this as a nonlinear…

Numerical Analysis · Mathematics 2025-06-06 Daozhe Lin , Qiang Du

Partial differential equations (PDEs) are typically used as models of physical processes but are also of great interest in PDE-based image processing. However, when it comes to their use in imaging, conventional numerical methods for…

Computer Vision and Pattern Recognition · Computer Science 2021-10-19 Pascal Tom Getreuer , Peyman Milanfar , Xiyang Luo