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Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…

化学物理 · 物理学 2017-08-23 Surl-Hee Ahn , Jay W. Grate , Eric F. Darve

Approximating Stochastic Gradient Descent (SGD) as a Stochastic Differential Equation (SDE) has allowed researchers to enjoy the benefits of studying a continuous optimization trajectory while carefully preserving the stochasticity of SGD.…

机器学习 · 计算机科学 2024-11-04 Sadhika Malladi , Kaifeng Lyu , Abhishek Panigrahi , Sanjeev Arora

When dealing with the steady-state multiscale radiative transfer equation (RTE) with heterogeneous coefficients, spatially localized low-rank structures are present in the angular space. This paper introduces an adaptive tailored finite…

数值分析 · 数学 2024-09-10 Qinchen Song , Jingyi Fu , Min Tang , Lei Zhang

In this paper, we develop a new sequential regression modeling approach for data streams. Data streams are commonly found around us, e.g in a retail enterprise sales data is continuously collected every day. A demand forecasting model is an…

机器学习 · 统计学 2017-01-11 Chitta Ranjan , Samaneh Ebrahimi , Kamran Paynabar

We present a flexible Alternating Direction Method of Multipliers (F-ADMM) algorithm for solving optimization problems involving a strongly convex objective function that is separable into $n \geq 2$ blocks, subject to (non-separable)…

最优化与控制 · 数学 2015-03-24 Daniel P. Robinson , Rachael E. H. Tappenden

Adaptive radiation therapy (ART) seeks to maintain accurate dose delivery by monitoring anatomical changes during treatment and modifying plans accordingly, yet commonly used approaches for estimating cumulative dose rely on heuristic,…

医学物理 · 物理学 2026-03-03 Robert Boyd , Wolfgang A. Tomé

A stochastic search method, the so-called Adaptive Subspace (AdaSub) method, is proposed for variable selection in high-dimensional linear regression models. The method aims at finding the best model with respect to a certain model…

统计计算 · 统计学 2021-04-20 Christian Staerk , Maria Kateri , Ioannis Ntzoufras

The Adaptive Multiple Importance Sampling (AMIS) algorithm is aimed at an optimal recycling of past simulations in an iterated importance sampling scheme. The difference with earlier adaptive importance sampling implementations like…

统计计算 · 统计学 2011-10-04 Jean-Marie Cornuet , Jean-Michel Marin , Antonietta Mira , Christian P. Robert

We test a new "hybrid" scheme for simulating dynamical fluid flows in which cylindrical components of the momentum are advected across a rotating Cartesian coordinate mesh. This hybrid scheme allows us to conserve angular momentum to…

太阳与恒星天体物理 · 物理学 2015-06-19 Zachary D. Byerly , Bryce Adelstein-Lelbach , Joel E. Tohline , Dominic C. Marcello

The ability to engineer optimized protein variants has transformative potential for biotechnology and medicine. Prior sequence-based optimization methods struggle with the high-dimensional complexities due to the epistasis effect and the…

人工智能 · 计算机科学 2026-01-19 Jiahao Wang , Shuangjia Zheng

We propose a new paradigm for designing efficient p-adaptive arbitrary high order methods. We consider arbitrary high order iterative schemes that gain one order of accuracy at each iteration and we modify them in order to match the…

数值分析 · 数学 2023-11-09 Lorenzo Micalizzi , Davide Torlo , Walter Boscheri

Simulation systems have become an essential component in the development and validation of autonomous driving technologies. The prevailing state-of-the-art approach for simulation is to use game engines or high-fidelity computer graphics…

计算机视觉与模式识别 · 计算机科学 2020-10-30 Wei Li , Chengwei Pan , Rong Zhang , Jiaping Ren , Yuexin Ma , Jin Fang , Feilong Yan , Qichuan Geng , Xinyu Huang , Huajun Gong , Weiwei Xu , Guoping Wang , Dinesh Manocha , Ruigang Yang

We demonstrate an approach to the numerical solution of nonlinear stochastic differential equations with Markovian switching. Such equations describe the stochastic dynamics of processes where the drift and diffusion coefficients are…

数值分析 · 数学 2024-08-28 Cónall Kelly , Kate O'Donovan

We propose a novel finite element method scheme for singularly perturbed advection-diffusion-reaction problems, which combines certain quantum-assisted stabilization scheme with a classical h-adaptive approach to provide automatic error…

数值分析 · 数学 2024-11-20 R. H. Drebotiy , H. A. Shynkarenko

Multi-resolution methods such as Adaptive Mesh Refinement (AMR) can enhance storage efficiency for HPC applications generating vast volumes of data. However, their applicability is limited and cannot be universally deployed across all…

分布式、并行与集群计算 · 计算机科学 2024-10-02 Daoce Wang , Pascal Grosset , Jesus Pulido , Tushar M. Athawale , Jiannan Tian , Kai Zhao , Zarija Lukić , Axel Huebl , Zhe Wang , James Ahrens , Dingwen Tao

How can we detect anomalies: that is, samples that significantly differ from a given set of high-dimensional data, such as images or sensor data? This is a practical problem with numerous applications and is also relevant to the goal of…

机器学习 · 计算机科学 2022-06-16 Adam Goodge , Bryan Hooi , See Kiong Ng , Wee Siong Ng

We present a new implementation of radiation hydrodynamics (RHD) in the adaptive mesh refinement (AMR) code RAMSES. The multi-group radiative transfer (RT) is performed on the AMR grid with a first-order Godunov method using the M1 closure…

宇宙学与河外天体物理 · 物理学 2015-06-15 Joakim Rosdahl , Jeremy Blaizot , Dominique Aubert , Timothy Stranex , Romain Teyssier

In metabolomics, small molecules are structurally elucidated using tandem mass spectrometry (MS/MS); this resulted in the computational Maximum Colorful Subtree problem, which is NP-hard. Unfortunately, data from a single metabolite…

数据结构与算法 · 计算机科学 2018-02-14 Kai Dührkop , Marie Anne Lataretu , W. Timothy J. White , Sebastian Böcker

The alternating direction method of multipliers (ADMM) is commonly used for distributed model fitting problems, but its performance and reliability depend strongly on user-defined penalty parameters. We study distributed ADMM methods that…

机器学习 · 计算机科学 2017-06-21 Zheng Xu , Gavin Taylor , Hao Li , Mario Figueiredo , Xiaoming Yuan , Tom Goldstein

Planning empirical experiments such as clinical trials or A/B tests requires sample size determination, which in many interesting cases has no closed-form solution (e.g. factorial or adaptive designs). adsasi is a new R package that enables…

统计方法学 · 统计学 2026-04-16 Skerdi Haviari