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We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate expensive electronic structure calculations. The key idea is to…

Materials Science · Physics 2026-01-30 Isaac Onyango , Byungkyun Kang , Qiang Zhu

Traditional optimization methods rely on the use of single-precision floating point arithmetic, which can be costly in terms of memory size and computing power. However, mixed precision optimization techniques leverage the use of both…

Machine Learning · Computer Science 2023-09-25 Basile Lewandowski , Atli Kosson

For many applications of pulsed radiation, the time-history of the radiation intensity must be optimized to induce a desired time-history of conditions. This optimization is normally performed using multi-physics simulations of the system.…

Computational Physics · Physics 2019-03-14 Damian C. Swift , George B. Zimmerman

Sequential robot manipulation tasks require finding collision-free trajectories that satisfy geometric constraints across multiple object interactions in potentially high-dimensional configuration spaces. Solving these problems in real-time…

Robotics · Computer Science 2025-10-14 Lucas Chen , Shrutheesh Raman Iyer , Zachary Kingston

We show that Gaussian process regression (GPR) allows representing multivariate functions with low-dimensional terms via kernel design. When using a kernel built with HDMR (High-dimensional model representation), one obtains a similar type…

Numerical Analysis · Mathematics 2023-01-27 Eita Sasaki , Manabu Ihara , Sergei Manzhos

We present a case-study on the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods. Graphics cards, containing multiple Graphics Processing Units (GPUs), are self-contained parallel…

Computation · Statistics 2015-05-05 Anthony Lee , Christopher Yau , Michael B. Giles , Arnaud Doucet , Christopher C. Holmes

Sparse data structures are commonly used in neural networks to reduce the memory footprint. These data structures are compact but cause irregularities such as random memory accesses, which prevent efficient use of the memory hierarchy. GPUs…

Programming Languages · Computer Science 2025-06-19 Hossein Albakri , Kazem Cheshmi

Physics-Informed Neural Networks (PINNs) have gained increasing attention for solving partial differential equations, including the Helmholtz equation, due to their flexibility and mesh-free formulation. However, their low-frequency bias…

Geophysics · Physics 2025-03-03 Mohammad Mahdi Abedi , David Pardo , Tariq Alkhalifah

Energy system optimization models are increasing in scope and resolution, yielding large and challenging linear programs. For a long time, the standard way to address such problems has relied on shared-memory interior-point methods (IPM),…

Optimization and Control · Mathematics 2026-05-07 Janina Zittel , Annika Buchholz , Michael Bussieck , Frederik Fiand , Thorsten Koch , Lukas Mehl , Niels Lindner , Manuel Wetzel

This work presents and evaluates a novel input parameterization method which improves the tractability of model predictive control (MPC) for high degree of freedom (DoF) robots. Experimental results demonstrate that by parameterizing the…

Systems and Control · Electrical Eng. & Systems 2020-01-15 Phillip Hyatt , Connor S. Williams , Marc D. Killpack

The simulation of power system dynamics poses a computationally expensive task. Considering the growing uncertainty of generation and demand patterns, thousands of scenarios need to be continuously assessed to ensure the safety of power…

Systems and Control · Electrical Eng. & Systems 2023-11-13 Jochen Stiasny , Spyros Chatzivasileiadis

The stochastic simulation algorithm (SSA) is widely used to perform exact forward simulation of discrete stochastic processes in biology. However, the computational cost, driven by sequential event-by-event sampling across large ensembles,…

Quantitative Methods · Quantitative Biology 2026-05-04 Tom Kimpson , Mark B. Flegg , Jennifer A. Flegg

Information loss in numerical physics simulations can arise from various sources when solving discretized partial differential equations. In particular, errors related to numerical precision ("sub-precision errors") can accumulate in the…

Fluid Dynamics · Physics 2022-09-27 Akash Haridas , Nagabhushana Rao Vadlamani , Yuki Minamoto

The commitment to single-precision floating-point arithmetic is widespread in the deep learning community. To evaluate whether this commitment is justified, the influence of computing precision (single and double precision) on the…

Machine Learning · Computer Science 2022-11-01 Tomas Hrycej , Bernhard Bermeitinger , Siegfried Handschuh

Gaussian processes (GPs) are widely used in nonparametric regression, classification and spatio-temporal modeling, motivated in part by a rich literature on theoretical properties. However, a well known drawback of GPs that limits their use…

Methodology · Statistics 2011-06-29 Anjishnu Banerjee , David Dunson , Surya Tokdar

Graph analytics techniques based on spectral methods process extremely large sparse matrices with millions or even billions of non-zero values. Behind these algorithms lies the Top-K sparse eigenproblem, the computation of the largest…

Hardware Architecture · Computer Science 2022-01-20 Francesco Sgherzi , Alberto Parravicini , Marco Domenico Santambrogio

Previous research in the scientific field has utilized statistical empirical models and machine learning to address fitting challenges. While empirical models have the advantage of numerical generalization, they often sacrifice accuracy.…

Computational Engineering, Finance, and Science · Computer Science 2025-02-13 Po-Han Hou , Sung-Chi Hsieh

Gaussian Processes (GPs) are expressive models for capturing signal statistics and expressing prediction uncertainty. As a result, the robotics community has gathered interest in leveraging these methods for inference, planning, and…

Robotics · Computer Science 2023-08-29 Francesco Crocetti , Jeffrey Mao , Alessandro Saviolo , Gabriele Costante , Giuseppe Loianno

The parallel simulation of Spiking Neural P systems is mainly based on a matrix representation, where the graph inherent to the neural model is encoded in an adjacency matrix. The simulation algorithm is based on a matrix-vector…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-08-09 Javier Hernández-Tello , Miguel Ángel Martínez-del-Amor , David Orellana-Martín , Francis George C. Cabarle

In this work, we leverage GPUs to construct probabilistically collision-free convex sets in robot configuration space on the fly. This extends the use of modern motion planning algorithms that leverage such representations to changing…

Robotics · Computer Science 2025-04-16 Peter Werner , Richard Cheng , Tom Stewart , Russ Tedrake , Daniela Rus