相关论文: CASE21: Uniting Non-Empirical and Semi-Empirical D…

Irregular errors such as heteroscedasticity and nonnormality remain major challenges in linear modeling. These issues often lead to biased inference and unreliable measures of uncertainty. Classical remedies, such as robust standard errors…

This paper proposes a fully decentralized federated learning (FL) scheme for Internet of Everything (IoE) devices that are connected via multi-hop networks. Because FL algorithms hardly converge the parameters of machine learning (ML)…

Tensor B-spline methods are a high-performance alternative to solve partial differential equations (PDEs). This paper gives an overview on the principles of Tensor B-spline methodology, shows their use and analyzes their performance in…

Smoothness is a key inductive bias in machine learning and is closely related to generalization. Existing smoothness-inducing methods typically rely either on explicit gradient regularization, which often incurs substantial computational…

This paper discusses a novel data-driven nonlinearity identification method for mechanical systems with nonlinear restoring forces such as polynomial, piecewise-linear, and general displacement-dependent nonlinearities. The proposed method…

Entropic measures like Shannon entropy (SE), its quantum mechanical analogue von Neumann entropy, and Kullback-Leibler divergence (KL) are key components in many tools used in physics, information theory, machine learning (ML) and quantum…

Probability density functions form a specific class of functional data objects with intrinsic properties of scale invariance and relative scale characterized by the unit integral constraint. The Bayes spaces methodology respects their…

We study the problem of finding optimal sparse, manifold-aligned counterfactual explanations for classifiers. Canonically, this can be formulated as an optimization problem with multiple non-convex components, including classifier loss…

When function approximation is used, solving the Bellman optimality equation with stability guarantees has remained a major open problem in reinforcement learning for decades. The fundamental difficulty is that the Bellman operator may…

Markov Random Fields (MRFs) are a popular model for several pattern recognition and reconstruction problems in robotics and computer vision. Inference in MRFs is intractable in general and related work resorts to approximation algorithms.…

Physics-informed machine learning offers a promising framework for solving complex partial differential equations (PDEs) by integrating observational data with governing physical laws. However, learning PDEs with varying parameters and…

Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…

We present an efficient B-spline finite element method (FEM) for cloth simulation. While higher-order FEM has long promised higher accuracy, its adoption in cloth simulators has been limited by its larger computational costs while…

Computing the stiffness matrix for the finite element discretization of the nonlocal Laplacian on unstructured meshes is difficult, because the operator is nonlocal and can even be singular. In this paper, we focus on the $C^0$-piecewise…

Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented.…

In this paper, we propose a linear and monolithic finite element method for the approximation of an incompressible viscous fluid interacting with an elastic and deforming plate. We use the arbitrary Lagrangian-Eulerian (ALE) approach that…

We presented an efficient algorithm, fast adaptive flat-histogram ensemble (FAFE), to estimate the density of states (DOS) and to enhance sampling in large systems. FAFE calculates the means of an arbitrary extensive variable $U$ in…

In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…

As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…

This paper proposes a novel framework for the approximation and analysis of circular density data using compositional periodic splines within Bayes spaces with the Hilbert space structure. By applying the centered log-ratio transformation,…