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We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-12-01 Yu-Hang Tang , George Em Karniadakis

Linear solvers are major computational bottlenecks in a wide range of decision support and optimization computations. The challenges become even more pronounced on heterogeneous hardware, where traditional sparse numerical linear algebra…

Computational Engineering, Finance, and Science · Computer Science 2024-01-26 Kasia Świrydowicz , Nicholson Koukpaizan , Maksudul Alam , Shaked Regev , Michael Saunders , Slaven Peleš

Sequential algorithms are popular for experimental design, enabling emulation, optimisation and inference to be efficiently performed. For most of these applications bespoke software has been developed, but the approach is general and many…

Computation · Statistics 2021-10-18 Matthew A. Fisher , Onur Teymur , Chris. J. Oates

Gaussian processes (GPs) are non-parametric probabilistic regression models that are popular due to their flexibility, data efficiency, and well-calibrated uncertainty estimates. However, standard GP models assume homoskedastic Gaussian…

Machine Learning · Computer Science 2025-01-08 Sebastian Ament , Elizabeth Santorella , David Eriksson , Ben Letham , Maximilian Balandat , Eytan Bakshy

Sustaining a large fraction of single GPU performance in parallel computations is considered to be the major problem of GPU-based clusters. In this article, this topic is addressed in the context of a lattice Boltzmann flow solver that is…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-03-01 Christian Feichtinger , Johannes Habich , Harald Koestler , Georg Hager , Ulrich Ruede , Gerhard Wellein

Neural nets have become popular to accelerate parameter inferences, especially for the upcoming generation of galaxy surveys in cosmology. As neural nets are approximative by nature, a recurrent question has been how to propagate the neural…

Instrumentation and Methods for Astrophysics · Physics 2022-07-25 Daniela Grandón , Elena Sellentin

Gaussian processes (GPs) are a well-known nonparametric Bayesian inference technique, but they suffer from scalability problems for large sample sizes, and their performance can degrade for non-stationary or spatially heterogeneous data. In…

Machine Learning · Statistics 2021-07-28 Michael E. Kepler , Alec Koppel , Amrit Singh Bedi , Daniel J. Stilwell

The entropy-stable discontinuous Galerkin method for compressible Euler equations with buoyancy is implemented on graphics processing unit (GPU) hardware. We measure the performance of the solver on three-dimensional problems: the rising…

Numerical Analysis · Mathematics 2026-05-19 Henry Waterhouse , Maciej Waruszewski , Lucas C. Wilcox , Francis X. Giraldo

In many real-world applications we are interested in approximating costly functions that are analytically unknown, e.g. complex computer codes. An emulator provides a fast approximation of such functions relying on a limited number of…

Methodology · Statistics 2020-10-02 Hossein Mohammadi , Peter Challenor , Marc Goodfellow , Daniel Williamson

The geometric multigrid method (GMG) is one of the most efficient solving techniques for discrete algebraic systems arising from elliptic partial differential equations. GMG utilizes a hierarchy of grids or discretizations and reduces the…

Numerical Analysis · Mathematics 2013-01-14 Chunsheng Feng , Shi Shu , Jinchao Xu , Chen-Song Zhang

We introduce a fusion of GPU accelerated primal heuristics for Mixed Integer Programming. Leveraging GPU acceleration enables exploration of larger search regions and faster iterations. A GPU-accelerated PDLP serves as an approximate LP…

Optimization and Control · Mathematics 2025-10-31 Akif Çördük , Piotr Sielski , Alice Boucher , Kumar Aatish

The Bin Packing Problem is one of the most important problems in discrete optimization, as it captures the requirements of many real-world problems. Because of its importance, it has been approached with the main theoretical and practical…

Other Computer Science · Computer Science 2024-02-26 Fabio Tardivo , Laurent Michel , Enrico Pontelli

Computer experiments are often performed to allow modeling of a response surface of a physical experiment that can be too costly or difficult to run except using a simulator. Running the experiment over a dense grid can be prohibitively…

Applications · Statistics 2009-05-25 Robert B. Gramacy , Herbert K. H. Lee

This paper addresses the Bayesian calibration of dynamic models with parametric and structural uncertainties, in particular where the uncertain parameters are unknown/poorly known spatio-temporally varying subsystem models. Independent…

Computation · Statistics 2012-11-02 Piyush Tagade , Han-Lim Choi

Almost all scientific data have uncertainties originating from different sources. Gaussian process regression (GPR) models are a natural way to model data with Gaussian-distributed uncertainties. GPR also has the benefit of reducing I/O…

Machine Learning · Statistics 2025-12-16 Haoyu Li , Isaac J Michaud , Ayan Biswas , Han-Wei Shen

We address the problem of uncertainty propagation in the discrete Fourier transform by modeling the fast Fourier transform as a factor graph. Building on this representation, we propose an efficient framework for approximate Bayesian…

Machine Learning · Computer Science 2025-06-09 Luca Schmid , Charlotte Muth , Laurent Schmalen

Practical aperture synthesis imaging algorithms work by iterating between estimating the sky brightness distribution and a comparison of a prediction based on this estimate with the measured data ("visibilities"). Accuracy in the latter…

Instrumentation and Methods for Astrophysics · Physics 2021-02-26 Karel Adámek , Peter Wortmann , Bojan Nikolic , Ben Mort , Wesley Armour

Reliable predictive uncertainty estimation plays an important role in enabling the deployment of neural networks to safety-critical settings. A popular approach for estimating the predictive uncertainty of neural networks is to define a…

Machine Learning · Statistics 2023-12-29 Tim G. J. Rudner , Zonghao Chen , Yee Whye Teh , Yarin Gal

We describe a computational framework for hierarchical Bayesian inference with simple (typically single-plate) parametric graphical models that uses graphics processing units (GPUs) to accelerate computations, enabling deployment on very…

Instrumentation and Methods for Astrophysics · Physics 2021-05-18 János M. Szalai-Gindl , Thomas J. Loredo , Brandon C. Kelly , István Csabai , Tamás Budavári , László Dobos

Gaussian processes (GPs) are a powerful tool for probabilistic inference over functions. They have been applied to both regression and non-linear dimensionality reduction, and offer desirable properties such as uncertainty estimates,…

Machine Learning · Statistics 2014-10-01 Yarin Gal , Mark van der Wilk , Carl E. Rasmussen