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Bayesian optimization (BO) has emerged as a powerful tool for guiding experimental design and decision-making in various scientific fields, including materials science, chemistry, and biology. However, despite its growing popularity, the…

Machine Learning · Computer Science 2025-02-19 Sterling G. Baird , Andrew R. Falkowski , Taylor D. Sparks

We present a novel technique for tailoring Bayesian quadrature (BQ) to model selection. The state-of-the-art for comparing the evidence of multiple models relies on Monte Carlo methods, which converge slowly and are unreliable for…

Machine Learning · Computer Science 2019-03-04 Henry Chai , Jean-Francois Ton , Roman Garnett , Michael A. Osborne

Variational methods are attractive for computing Bayesian inference for highly parametrized models and large datasets where exact inference is impractical. They approximate a target distribution - either the posterior or an augmented…

Computation · Statistics 2019-11-21 Michael Stanley Smith , Ruben Loaiza-Maya , David J. Nott

In an earlier publication, we introduced the software package, {\tt \texttt{ePump}} (error PDF Updating Method Package), that can be used to update or optimize a set of parton distribution functions (PDFs), including the best-fit PDF set…

High Energy Physics - Phenomenology · Physics 2019-12-18 Tie-Jiun Hou , Zhite Yu , Sayipjamal Dulat , Carl Schmidt , C. -P. Yuan

The xPDFsuite software program is described. It is for processing and analyzing atomic pair distribution functions (PDF) from X-ray powder diffraction data. It provides a convenient GUI for SrXplanr and PDFgetX3, allowing the users to…

Materials Science · Physics 2015-02-25 Xiaohao Yang , Pavol Juhas , Christopher L. Farrow , Simon J. L. Billinge

Random processes play a crucial role in scientific research, often characterized by distribution functions or probability density functions (PDFs). These PDFs serve as essential approximations of the actual and frequently undisclosed…

Methodology · Statistics 2023-06-06 Nico Schick

Sequential Monte Carlo samplers represent a compelling approach to posterior inference in Bayesian models, due to being parallelisable and providing an unbiased estimate of the posterior normalising constant. In this work, we significantly…

Methodology · Statistics 2022-11-24 Samuel Duffield , Sumeetpal S. Singh

Astronomical data is often uncertain with errors that are heteroscedastic (different for each data point) and covariant between different dimensions. Assuming that a set of D-dimensional data points can be described by a (D - 1)-dimensional…

Instrumentation and Methods for Astrophysics · Physics 2015-10-21 A. S. G. Robotham , D. Obreschkow

One of the most fascinating challenges in the context of parton density function (PDF) is the determination of the best combined PDF uncertainty from individual PDF sets. Since 2014 multiple methodologies have been developed to achieve this…

High Energy Physics - Phenomenology · Physics 2016-05-18 Stefano Carrazza , José I. Latorre

Bayesian Optimization (BO) has shown significant success in tackling expensive low-dimensional black-box optimization problems. Many optimization problems of interest are high-dimensional, and scaling BO to such settings remains an…

Machine Learning · Statistics 2022-06-02 Eric Han , Ishank Arora , Jonathan Scarlett

Data transformations are essential for broad applicability of parametric regression models. However, for Bayesian analysis, joint inference of the transformation and model parameters typically involves restrictive parametric transformations…

Methodology · Statistics 2024-08-29 Daniel R. Kowal , Bohan Wu

Interpreting samples from likelihood or posterior probability density functions is rarely as straightforward as it seems it should be. Producing publication-quality graphics of these distributions is often similarly painful. In this short…

Data Analysis, Statistics and Probability · Physics 2016-11-18 Pat Scott

We provide an overview of the xFitter open-source software package, review the general capabilities of the program, and highlight applications relevant to the Snowmass study. An updated version of the program (2.2.0) is available on CERN…

ParaMonte::Python (standing for Parallel Monte Carlo in Python) is a serial and MPI-parallelized library of (Markov Chain) Monte Carlo (MCMC) routines for sampling mathematical objective functions, in particular, the posterior distributions…

Mathematical Software · Computer Science 2020-10-05 Amir Shahmoradi , Fatemeh Bagheri , Joshua Alexander Osborne

We present a new regression model for the determination of parton distribution functions (PDF) using techniques inspired from deep learning projects. In the context of the NNPDF methodology, we implement a new efficient computing framework…

High Energy Physics - Phenomenology · Physics 2019-09-04 Stefano Carrazza , Juan Cruz-Martinez

We present the first general purpose framework for marginal maximum a posteriori estimation of probabilistic program variables. By using a series of code transformations, the evidence of any probabilistic program, and therefore of any…

Machine Learning · Statistics 2017-07-17 Tom Rainforth , Tuan Anh Le , Jan-Willem van de Meent , Michael A. Osborne , Frank Wood

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current…

Machine Learning · Computer Science 2025-01-20 Rafael Oliveira , Dino Sejdinovic , David Howard , Edwin V. Bonilla

Nonlinear differential equations (DEs) are used in a wide range of scientific problems to model complex dynamic systems. The differential equations often contain unknown parameters that are of scientific interest, which have to be estimated…

Computation · Statistics 2021-09-07 Shijia Wang , Shufei Ge , Renny Doig , Liangliang Wang

QuaPy is an open-source framework for performing quantification (a.k.a. supervised prevalence estimation), written in Python. Quantification is the task of training quantifiers via supervised learning, where a quantifier is a predictor that…

Machine Learning · Computer Science 2021-06-22 Alejandro Moreo , Andrea Esuli , Fabrizio Sebastiani

The formalism of Bayesian model selection provides a very elegant way of ranking different physical models in terms of how compatible they are with a given set of observed data. However, its practical application is often hampered by the…

Cosmology and Nongalactic Astrophysics · Physics 2026-01-19 Nathan Cohen , Jan Hamann , Ameek Malhotra
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