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Numerous challenges in science and engineering can be framed as optimization tasks, including the maximization of reaction yields, the optimization of molecular and materials properties, and the fine-tuning of automated hardware protocols.…

Optimization and Control · Mathematics 2021-11-19 Matteo Aldeghi , Florian Häse , Riley J. Hickman , Isaac Tamblyn , Alán Aspuru-Guzik

A method is suggested to decompose the statistical and systematic uncertainties from the residues between the calculation of a theoretical model and the observed data. The residues and the parameters of the model can be obtained through the…

Nuclear Theory · Physics 2016-09-13 Cenxi Yuan

The proliferation of spectroscopic data across various scientific and engineering fields necessitates automated processing. We introduce OASIS (Omni-purpose Analysis of Spectra via Intelligent Systems), a machine learning (ML) framework for…

Machine Learning · Computer Science 2025-09-16 Chris Young , Juejing Liu , Marie L. Mortensen , Yifu Feng , Elizabeth Li , Zheming Wang , Xiaofeng Guo , Kevin M. Rosso , Xin Zhang

In this paper, we introduce Apollo, a quasi-Newton method for nonconvex stochastic optimization, which dynamically incorporates the curvature of the loss function by approximating the Hessian via a diagonal matrix. Importantly, the update…

Machine Learning · Computer Science 2021-08-23 Xuezhe Ma

This article presents an algorithm for reducing measurement uncertainty of one physical quantity when given oversampled measurements of two physical quantities with correlated noise. The algorithm assumes that the aleatoric measurement…

Signal Processing · Electrical Eng. & Systems 2021-11-30 James T. Meech , Phillip Stanley-Marbell

Here, we report on the measurements of the $\gamma$-ray strength functions and nuclear level densities of ${}^{112,114}$Sn performed for the first time at the 9~MV Tandem accelerator facilities at IFIN-HH using the Oslo method. We extract…

Unfolding in high energy physics represents the correction of measured spectra in data for the finite detector efficiency, acceptance, and resolution from the detector to particle level. Recent machine learning approaches provide unfolding…

High Energy Physics - Experiment · Physics 2021-08-04 Petr Baron

A plasma impedance probe (PIP) is a type of in-situ, radio-frequency (RF) probe that is traditionally used to measure plasma properties (e.g. density) in low-density environments such as the Earth's ionosphere. We believe that PIPs are…

Plasma Physics · Physics 2024-02-19 John W. Brooks , Matthew C. Paliwoda

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

Materials Science · Physics 2009-11-11 Chris-Kriton Skylaris , Peter D. Haynes , Arash A. Mostofi , Mike C. Payne

Density estimation and inference methods are widely used in empirical work. When the underlying distribution has compact support, conventional kernel-based density estimators are no longer consistent near or at the boundary because of their…

Computation · Statistics 2021-02-24 Matias D. Cattaneo , Michael Jansson , Xinwei Ma

This paper is focused on the definition, analysis and numerical solution of a new optimization variant (OPT) of the shear strength reduction (SSR) problem with applications to slope stability problems. This new variant is derived on the…

Computational Engineering, Finance, and Science · Computer Science 2021-04-27 Stanislav Sysala , Eva Hrubešová , Zdeněk Michalec , Franz Tschuchnigg

We provide an algorithm that maintains, against an adaptive adversary, a $(1-\varepsilon)$-approximate maximum matching in $n$-node $m$-edge general (not necessarily bipartite) undirected graph undergoing edge deletions with high…

Data Structures and Algorithms · Computer Science 2024-12-05 Jiale Chen , Aaron Sidford , Ta-Wei Tu

Stochastic spectral methods are efficient techniques for uncertainty quantification. Recently they have shown excellent performance in the statistical analysis of integrated circuits. In stochastic spectral methods, one needs to determine a…

Computational Engineering, Finance, and Science · Computer Science 2016-11-18 Zheng Zhang , Tarek A. El-Moselhy , Ibrahim , M. Elfadel , Luca Daniel

Importance sampling is a Monte Carlo method which designs estimators of expectations under a target distribution using weighted samples from a proposal distribution. When the target distribution is complex, such as multimodal distributions…

Methodology · Statistics 2026-02-04 Anas Cherradi , Yazid Janati , Alain Durmus , Sylvain Le Corff , Yohan Petetin , Julien Stoehr

In this work, we examine sampling problems with non-smooth potentials. We propose a novel Markov chain Monte Carlo algorithm for sampling from non-smooth potentials. We provide a non-asymptotical analysis of our algorithm and establish a…

Machine Learning · Computer Science 2022-02-11 Jiaming Liang , Yongxin Chen

Adaptive Multilevel Splitting (AMS for short) is a generic Monte Carlo method for Markov processes that simulates rare events and estimates associated probabilities. Despite its practical efficiency, there are almost no theoretical results…

Probability · Mathematics 2018-04-24 Frédéric Cérou , Bernard Delyon , Arnaud Guyader , Mathias Rousset

Most current sampling algorithms for high-dimensional distributions are based on MCMC techniques and are approximate in the sense that they are valid only asymptotically. Rejection sampling, on the other hand, produces valid samples, but is…

Artificial Intelligence · Computer Science 2012-07-04 Marc Dymetman , Guillaume Bouchard , Simon Carter

Macroscopically heterogeneous materials, characterised mostly by comparable heterogeneity lengthscale and structural sizes, can no longer be modelled by deterministic approach instead. It is convenient to introduce stochastic approach with…

Computational Engineering, Finance, and Science · Computer Science 2014-02-07 Jan Sýkora , Anna Kučerová

We consider a scalar wave propagation in harmonic regime modelled by Helmholtz equation with heterogeneous coefficients. Using the Multi-Trace Formalism (MTF), we propose a new variant of the Optimized Schwarz Method (OSM) that can…

Analysis of PDEs · Mathematics 2019-10-14 Xavier Claeys

We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…

Condensed Matter · Physics 2009-10-28 J. C. Swihart , D. M. C. Nicholson , G. M. Stocks , Y. Wang , W. A. Shelton , H. Yang