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To examine the relationship between sidechain geometry and sidechain packing, we use an all-atom Monte Carlo simulation to sample the large space of sidechain conformations. We study three models of excluded volume and use umbrella sampling…

软凝聚态物质 · 物理学 2007-05-23 Edo Kussell , Jun Shimada , Eugene I. Shakhnovich

We describe an embarrassingly parallel, anytime Monte Carlo method for likelihood-free models. The algorithm starts with the view that the stochasticity of the pseudo-samples generated by the simulator can be controlled externally by a…

机器学习 · 计算机科学 2015-12-03 Edward Meeds , Max Welling

Using the concepts of mixed volumes and quermassintegrals of convex geometry, we derive an exact formula for the exclusion volume for a general convex body that applies in any space dimension, including both the rotationally-averaged…

统计力学 · 物理学 2022-09-22 Salvatore Torquato , Yang Jiao

While the Quasi-Monte Carlo method of numerical integration achieves smaller integration error than standard Monte Carlo, its use in particle physics phenomenology has been hindered by the abscence of a reliable way to estimate that error.…

高能物理 - 唯象学 · 物理学 2009-11-11 R. H. Kleiss , A. Lazopoulos

Estimating the unknown density from which a given independent sample originates is more difficult than estimating the mean, in the sense that for the best popular non-parametric density estimators, the mean integrated square error converges…

统计理论 · 数学 2021-09-08 Pierre L'Ecuyer , Florian Puchhammer , Amal Ben Abdellah

We study the 3D Edwards-Anderson model with binary interactions by Monte Carlo simulations. Direct evidence of finite-size scaling is provided, and the universal finite-size scaling functions are determined. Using an iterative extrapolation…

无序系统与神经网络 · 物理学 2007-05-23 Matteo Palassini , Sergio Caracciolo

This paper studies randomized quasi-Monte Carlo (QMC) sampling for discontinuous integrands having singularities along the boundary of the unit cube $[0,1]^d$. Both discontinuities and singularities are extremely common in the pricing and…

数值分析 · 数学 2017-06-26 Zhijian He

We determine the depletion-induced phase-behavior of hard sphere colloids and interacting polymers by large-scale Monte Carlo simulations using very accurate coarse-graining techniques. A comparison with standard Asakura-Oosawa model…

软凝聚态物质 · 物理学 2009-11-07 P. G. Bolhuis , A. A. Louis , J-P Hansen

We study the efficiency of the incomplete enumeration algorithm for linear and branched polymers. There is a qualitative difference in the efficiency in these two cases. The average time to generate an independent sample of $n$ sites for…

统计力学 · 物理学 2009-11-10 Sumedha , Deepak Dhar

Purpose: Retinoblastoma (RB) is the most common eye tumor in childhood and can be treated external radiotherapy. The purpose of this work is to evaluate the adequacy of Monte Carlo simulations and the accuracy of a commercial treatment…

医学物理 · 物理学 2018-09-26 L. Brualla , P. A. Mayorga , A. Flühs , A. M. Lallena , J. Sempau , W. Sauerwein

We study constrained selection sets of random closed sets defined on a non-atomic probability space. Given a random interval $Y=[y_L,y_U]$ and scalar constraints on the expectation or the median of admissible selections, we characterize the…

概率论 · 数学 2026-03-20 Arie Beresteanu , Behrooz Moosavi Rameznzadeh

Expectation values of physical quantities may accurately be obtained by the evaluation of integrals within Many-Body Quantum mechanics, and these multi-dimensional integrals may be estimated using Monte Carlo methods. In a previous…

计算物理 · 物理学 2009-10-01 J. R. Trail

For real symmetric matrices that are accessible only through matrix vector products, we present Monte Carlo estimators for computing the diagonal elements. Our probabilistic bounds for normwise absolute and relative errors apply to Monte…

数值分析 · 数学 2022-03-18 Eric Hallman , Ilse C. F. Ipsen , Arvind Saibaba

Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…

计算物理 · 物理学 2010-11-22 John Robert Trail , Ryo Maezono

Quantiles and expected shortfalls are usually used to measure risks of stochastic systems, which are often estimated by Monte Carlo methods. This paper focuses on the use of quasi-Monte Carlo (QMC) method, whose convergence rate is…

数值分析 · 数学 2020-05-07 Zhijian He , Xiaoqun Wang

We present randomized algorithms for sampling the standard Gaussian distribution restricted to a convex set and for estimating the Gaussian measure of a convex set, in the general membership oracle model. The complexity of integration is…

数据结构与算法 · 计算机科学 2013-07-12 Ben Cousins , Santosh Vempala

We extend the notion of jittered sampling to arbitrary partitions and study the discrepancy of the related point sets. Let $\mathbf{\Omega}=(\Omega_1,\ldots,\Omega_N)$ be a partition of $[0,1]^d$ and let the $i$th point in $\mathcal{P}$ be…

统计理论 · 数学 2021-02-01 Markus Kiderlen , Florian Pausinger

Monte Carlo experiments produce samples in order to estimate features of a given distribution. However, simultaneous estimation of means and quantiles has received little attention, despite being common practice. In this setting we…

统计计算 · 统计学 2020-04-24 Nathan Robertson , James M. Flegal , Dootika Vats , Galin L. Jones

A technique for reducing the number of integrals in a Monte Carlo calculation is introduced. For integrations relying on classical or mean-field trajectories with local weighting functions, it is possible to integrate analytically at least…

统计力学 · 物理学 2024-05-17 Jarod Tall , Steven Tomsovic

An important issue when using Machine Learning algorithms in recent research is the lack of interpretability. Although these algorithms provide accurate point predictions for various learning problems, uncertainty estimates connected with…

机器学习 · 统计学 2021-03-11 Burim Ramosaj