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Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…

Computational Physics · Physics 2024-11-27 Lars Dammann , Richard Kohns , Patrick Huber , Robert H. Meißner

Probabilistic reasoning systems combine different probabilistic rules and probabilistic facts to arrive at the desired probability values of consequences. In this paper we describe the MESA-algorithm (Maximum Entropy by Simulated Annealing)…

Artificial Intelligence · Computer Science 2013-03-25 Gerhard Paaß

We propose a novel deterministic sampling method to approximate a target distribution $\rho^*$ by minimizing the kernel discrepancy, also known as the Maximum Mean Discrepancy (MMD). By employing the general \emph{energetic variational…

Machine Learning · Statistics 2025-03-12 Yindong Chen , Yiwei Wang , Lulu Kang , Chun Liu

We consider the problem of estimating the population probability distribution given a finite set of multivariate samples, using the maximum entropy approach. In strict keeping with Jaynes' original definition, our precise formulation of the…

Data Analysis, Statistics and Probability · Physics 2007-07-13 Sabbir Rahman , Mahbub Majumdar

We investigate the theoretical foundations of a recently introduced entropy-based formulation of weighted least squares for the approximation of overdetermined linear systems, motivated by robust data fitting in the presence of sparse gross…

Numerical Analysis · Mathematics 2026-03-17 Felice Iavernaro , Monica Lazzo , Lorenzo Pisani

Given a sample of independent and identically distributed random variables, a novel nonparametric maximum entropy method is presented to estimate the underlying continuous univariate probability density function (pdf). Estimates are found…

Probability · Mathematics 2016-06-30 Jenny Farmer , Donald J. Jacobs

Maximum entropy method for analytic continuation is extended by introducing quantum relative entropy. This new method is formulated in terms of matrix-valued functions and therefore invariant under arbitrary unitary transformation of input…

Strongly Correlated Electrons · Physics 2018-11-05 Jae-Hoon Sim , Myung Joon Han

Traditionally, the Method of (Shannon-Kullback's) Relative Entropy Maximization (REM) is considered with linear moment constraints. In this work, the method is studied under frequency moment constraints which are non-linear in…

Data Analysis, Statistics and Probability · Physics 2012-08-27 M. Grendar, , M. Grendar

The Maximum Entropy (MaxEnt) technique is applied to the derivation of the Gaussian Dispersion Plume Model as well as to more complex transport phenomena such as the one-dimensional advection equation, the one-dimensional diffusion…

Statistical Mechanics · Physics 2020-10-23 J. A. Secrest , J. M. Conroy , H. G. Miller

We make remarks on the Maximum Entropy Method (MEM) for studies of the spectral function of hadronic correlators in finite temperature lattice QCD. We discuss the virtues and subtlety of MEM in the cases that one does not have enough number…

High Energy Physics - Lattice · Physics 2007-05-23 Takashi Umeda , Hideo Matsufuru

Large-eddy simulation developments and validations are presented for an improved simulation of turbulent internal flows. Numerical methods are proposed according to two competing criteria: numerical qualities (precision and spectral…

Fluid Dynamics · Physics 2008-01-15 Jérôme Boudet , Joëlle Caro , L. Shao , Emmanuel Lévêque

Algebraic statistics is a recently evolving field, where one would treat statistical models as algebraic objects and thereby use tools from computational commutative algebra and algebraic geometry in the analysis and computation of…

Information Theory · Computer Science 2007-07-13 Ambedkar Dukkipati

In this thesis we start by providing some detail regarding how we arrived at our present understanding of probabilities and how we manipulate them - the product and addition rules by Cox. We also discuss the modern view of entropy and how…

Data Analysis, Statistics and Probability · Physics 2009-01-21 Adom Giffin

Works, briefly surveyed here, are concerned with two basic methods: Maximum Probability and Bayesian Maximum Probability; as well as with their asymptotic instances: Relative Entropy Maximization and Maximum Non-parametric Likelihood.…

Statistics Theory · Mathematics 2008-04-25 M. Grendar

We present a maximum entropy approach to analyze the internal dynamics of a small system in contact with a large bath e.g. a solute-solvent system. For the small solute, the fluctuations around the mean values of observables are not…

Statistical Mechanics · Physics 2015-06-11 Purushottam D. Dixit

The main object of this paper is to show how we can use classical probabilistic methods such as Maximum Entropy (ME), maximum likelihood (ML) and/or Bayesian (BAYES) approaches to do microscopic and macroscopic data fusion. Actually ME can…

Data Analysis, Statistics and Probability · Physics 2007-05-23 A. Mohammad-Djafari

The well known maximum-entropy principle due to Jaynes, which states that given mean parameters, the maximum entropy distribution matching them is in an exponential family, has been very popular in machine learning due to its "Occam's…

Machine Learning · Computer Science 2016-07-13 Yuanzhi Li , Andrej Risteski

We describe a maximum entropy approach for computing volumes and counting integer points in polyhedra. To estimate the number of points from a particular set X in R^n in a polyhedron P in R^n, by solving a certain entropy maximization…

Combinatorics · Mathematics 2009-07-15 Alexander Barvinok , John Hartigan

In this tutorial we review the essential arguments behing entropic inference. We focus on the epistemological notion of information and its relation to the Bayesian beliefs of rational agents. The problem of updating from a prior to a…

Data Analysis, Statistics and Probability · Physics 2015-05-20 Ariel Caticha

The classical Maximum Entropy (ME) problem consists of determining a probability distribution function (pdf) from a finite set of expectations of known functions. The solution depends on $N+1$ Lagrange multipliers which are determined by…

Data Analysis, Statistics and Probability · Physics 2007-05-23 A. Mohammad-Djafari