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Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede proper sampling of the free energy landscapes when using conventional molecular dynamics…

Chemical Physics · Physics 2022-08-09 Benjamin Pampel , Omar Valsson

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate…

Machine Learning · Statistics 2021-06-22 Junwen Yao , Jonas Mueller , Jane-Ling Wang

By selecting different filter functions, spectral algorithms can generate various regularization methods to solve statistical inverse problems within the learning-from-samples framework. This paper combines distributed spectral algorithms…

Machine Learning · Statistics 2025-02-18 Jiading Liu , Lei Shi

This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…

Optimization and Control · Mathematics 2016-10-31 Insoon Yang , Samuel A. Burden , Ram Rajagopal , S. Shankar Sastry , Claire J. Tomlin

We present a simple combinatorial framework for establishing approximate tensorization of variance and entropy in the setting of spin systems (a.k.a. undirected graphical models) based on balanced separators of the underlying graph. Such…

Data Structures and Algorithms · Computer Science 2023-07-18 Zongchen Chen

We consider multi-variate signals spanned by the integer shifts of a set of generating functions with distinct frequency profiles and the problem of reconstructing them from samples taken on a random periodic set. We show that such a…

Functional Analysis · Mathematics 2023-10-13 Jorge Antezana , Diana Carbajal , José Luis Romero

This paper deals with estimation with functional covariates. More precisely, we aim at estimating the regression function $m$ of a continuous outcome $Y$ against a standard Wiener coprocess $W$. Following Cadre and Truquet (2015) and Cadre,…

Statistics Theory · Mathematics 2020-11-23 Karine Bertin , Nicolas Klutchnikoff

Observations made in continuous time are often irregular and contain the missing values across different channels. One approach to handle the missing data is imputing it using splines, by fitting the piecewise polynomials to the observed…

Machine Learning · Computer Science 2022-10-20 Marin Biloš , Emanuel Ramneantu , Stephan Günnemann

Motivated by recent results of Tao-Ziegler [Discrete Anal. 2016] and Greenfeld-Tao (2022 preprint) on concatenating affine-linear functions along subgroups of an abelian group, we show three results on recovering affine-linearity of…

Commutative Algebra · Mathematics 2023-10-16 Apoorva Khare , Akaki Tikaradze

We consider approximation problems for a special space of d variate functions. We show that the problems have small number of active variables, as it has been postulated in the past using concentration of measure arguments. We also show…

Numerical Analysis · Mathematics 2012-01-25 Markus Hegland , Greg W. Wasilkowski

This paper is concerned with convergence estimates for fully discrete tree tensor network approximations of high-dimensional functions from several model classes. For functions having standard or mixed Sobolev regularity, new estimates…

Numerical Analysis · Mathematics 2021-12-03 Markus Bachmayr , Anthony Nouy , Reinhold Schneider

A common pipeline in functional data analysis is to first convert the discretely observed data to smooth functions, and then represent the functions by a finite-dimensional vector of coefficients summarizing the information. Existing…

Machine Learning · Computer Science 2024-01-19 Sidi Wu , Cédric Beaulac , Jiguo Cao

In many classification problems it is desirable to output well-calibrated probabilities on the different classes. We propose a robust, non-parametric method of calibrating probabilities called SplineCalib that utilizes smoothing splines to…

Machine Learning · Statistics 2018-09-21 Brian Lucena

Several results related to flat Friedmann-Lema\^{\i}tre-Robertson-Walker models in the conformal (Einstein) frame of scalar-tensor gravity theories are extended. Scalar fields with arbitrary (positive) potentials and arbitrary coupling…

General Relativity and Quantum Cosmology · Physics 2014-10-14 Carlos R. Fadragas , Genly Leon

We introduce a flexible method to simultaneously infer both the drift and volatility functions of a discretely observed scalar diffusion. We introduce spline bases to represent these functions and develop a Markov chain Monte Carlo…

Methodology · Statistics 2023-10-02 Paul A. Jenkins , Murray Pollock , Gareth O. Roberts

A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…

Materials Science · Physics 2016-04-20 Chung-Yuan Ren , Yia-Chung Chang , Chen-Shiung Hsue

Approximation of scattered data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for large scattered (unordered) datasets in d-dimensional space. This approach is useful for a higher…

Numerical Analysis · Computer Science 2018-06-21 Zuzana Majdisova , Vaclav Skala

The work provides an upper estimate of the best accuracy for the problem of reconstructing derivatives based on function values at a given number of points for the functions of Besov classes meeting the mixed Hoelder conditions. In some…

Classical Analysis and ODEs · Mathematics 2014-01-15 S. N. Kudryavtsev

We address functional uncertainty quantification for ill-posed inverse problems where it is possible to evaluate a possibly rank-deficient forward model, the observation noise distribution is known, and there are known parameter…

Methodology · Statistics 2025-02-06 Michael Stanley , Pau Batlle , Pratik Patil , Houman Owhadi , Mikael Kuusela

We develop a Bayesian graphical modeling framework for functional data for correlated multivariate random variables observed over a continuous domain. Our method leads to graphical Markov models for functional data which allows the graphs…