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We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…

生物物理 · 物理学 2009-10-31 Minghong G. Wu , Michael W. Deem

In this paper, we present a sparse grid-based Monte Carlo method for solving high-dimensional semi-linear nonlocal diffusion equations with volume constraints. The nonlocal model is governed by a class of semi-linear partial…

数值分析 · 数学 2025-07-08 Changtao Sheng , Bihao Su , Chenglong Xu

In this paper we introduce a multilevel Picard approximation algorithm for general semilinear parabolic PDEs with gradient-dependent nonlinearities whose coefficient functions do not need to be constant. We also provide a full convergence…

数值分析 · 数学 2025-02-19 Ariel Neufeld , Sizhou Wu

We propose a probabilistic numerical algorithm to solve Backward Stochastic Differential Equations (BSDEs) with nonnegative jumps, a class of BSDEs introduced in [9] for representing fully nonlinear HJB equations. In particular, this allows…

概率论 · 数学 2019-07-11 Idris Kharroubi , Nicolas Langrené , Huyên Pham

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 propose a new least-squares Monte Carlo algorithm for the approximation of conditional expectations in the presence of stochastic derivative weights. The algorithm can serve as a building block for solving dynamic programming equations,…

统计理论 · 数学 2020-10-02 Christian Bender , Nikolaus Schweizer

Quasi-Monte Carlo (QMC) method is a useful numerical tool for pricing and hedging of complex financial derivatives. These problems are usually of high dimensionality and discontinuities. The two factors may significantly deteriorate the…

数值分析 · 数学 2019-02-27 Zhijian He , Xiaoqun Wang

In the stochastic gradient descent (SGD) for sequential simulations such as the neural stochastic differential equations, the Multilevel Monte Carlo (MLMC) method is known to offer better theoretical computational complexity compared to the…

机器学习 · 计算机科学 2023-10-11 Kei Ishikawa

The order of convergence of the Monte Carlo method is 1/2 which means that we need quadruple samples to decrease the error in half in the numerical simulation. Multilevel Monte Carlo methods reach the same order of error by spending less…

数值分析 · 数学 2015-02-27 Myoungnyoun Kim , Imbo Sim

We explore the application of the quasi-Monte Carlo (QMC) method in deep backward dynamic programming (DBDP) (Hure et al. 2020) for numerically solving high-dimensional nonlinear partial differential equations (PDEs). Our study focuses on…

数值分析 · 数学 2024-07-23 Du Ouyang , Jichang Xiao , Xiaoqun Wang

We propose an approximation scheme for a class of semilinear parabolic equations that are convex and coercive in their gradients. Such equations arise often in pricing and portfolio management in incomplete markets and, more broadly, are…

最优化与控制 · 数学 2019-11-06 Shuo Huang , Gechun Liang , Thaleia Zariphopoulou

There has been a surge of interest in uncertainty quantification for parametric partial differential equations (PDEs) with Gevrey regular inputs. The Gevrey class contains functions that are infinitely smooth with a growth condition on the…

数值分析 · 数学 2025-09-18 Philipp A. Guth , Vesa Kaarnioja

In this article we consider the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice,…

统计计算 · 统计学 2017-02-07 Alexandros Beskos , Ajay Jasra , Kody Law , Raul Tempone , Yan Zhou

We establish a deterministic and stochastic spherical quasi-interpolation framework featuring scaled zonal kernels derived from radial basis functions on the ambient Euclidean space. The method incorporates both quasi-Monte Carlo and Monte…

数值分析 · 数学 2025-10-15 Zhengjie Sun , Mengyuan Lv , Xingping Sun

This paper considers the problem of optimizing the average tracking error for an elliptic partial differential equation with an uncertain lognormal diffusion coefficient. In particular, the application of the multilevel quasi-Monte Carlo…

数值分析 · 数学 2021-09-30 Philipp A. Guth , Andreas Van Barel

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and…

分布式、并行与集群计算 · 计算机科学 2021-07-01 Tianchen Zhao , Saibal De , Brian Chen , James Stokes , Shravan Veerapaneni

Sequential Monte Carlo algorithms (also known as particle filters) are popular methods to approximate filtering (and related) distributions of state-space models. However, they converge at the slow $1/\sqrt{N}$ rate, which may be an issue…

统计计算 · 统计学 2015-03-06 Nicolas Chopin , Mathieu Gerber

We propose a general framework using spike-and-slab prior distributions to aid with the development of high-dimensional Bayesian inference. Our framework allows inference with a general quasi-likelihood function. We show that highly…

统计理论 · 数学 2019-08-21 Yves Atchade , Anwesha Bhattacharyya

We study linear rough partial differential equations in the setting of [Friz and Hairer, Springer, 2014, Chapter 12]. More precisely, we consider a linear parabolic partial differential equation driven by a deterministic rough path…

The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown to offer a…

强关联电子 · 物理学 2024-05-06 Zijun Zhao , Maria-Andreea Filip , Alex J W Thom