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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

This paper advocates for an intertwined design of the dense linear algebra software stack that breaks down the strict barriers between the high-level, blocked algorithms in LAPACK (Linear Algebra PACKage) and the low-level,…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-01 Héctor Martínez , Sandra Catalán , Francisco D. Igual , José R. Herrero , Rafael Rodríguez-Sánchez , Enrique S. Quintana-Ortí

Although the performance of commodity computers has improved drastically with the introduction of multicore processors and GPU computing, the standard R distribution is still based on single-threaded model of computation, using only a small…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-03-21 Bogdan Oancea , Richard Pospisil

This paper discusses the potential of graphics processing units (GPUs) in high-dimensional optimization problems. A single GPU card with hundreds of arithmetic cores can be inserted in a personal computer and dramatically accelerates many…

Computation · Statistics 2015-03-13 Hua Zhou , Kenneth Lange , Marc A. Suchard

For large-scale graph analytics on the GPU, the irregularity of data access and control flow, and the complexity of programming GPUs have been two significant challenges for developing a programmable high-performance graph library.…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-02-24 Yangzihao Wang , Andrew Davidson , Yuechao Pan , Yuduo Wu , Andy Riffel , John D. Owens

The increasing scale and wealth of inter-connected data, such as those accrued by social network applications, demand the design of new techniques and platforms to efficiently derive actionable knowledge from large-scale graphs. However,…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-12-08 Abdullah Gharaibeh , Tahsin Reza , Elizeu Santos-Neto , Lauro Beltrao Costa , Scott Sallinen , Matei Ripeanu

We carry out a comparative performance study of multi-core CPUs, GPUs and Intel Xeon Phi (Many Integrated Core - MIC) with a microscopy image analysis application. We experimentally evaluate the performance of computing devices on core…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-05-15 George Teodoro , Tahsin Kurc , Guilherme Andrade , Jun Kong , Renato Ferreira , Joel Saltz

In this paper, we demonstrate how GPU-accelerated BEM routines can be used in a simple black-box fashion to accelerate fast boundary element formulations based on Hierarchical Matrices (H-Matrices) with ACA (Adaptive Cross Approximation).…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-11-07 Kerstin Vater , Timo Betcke , Boris Dilba

Graph Neural Networks (GNNs) are emerging ML models to analyze graph-structure data. Graph Neural Network (GNN) execution involves both compute-intensive and memory-intensive kernels, the latter dominates the total time, being significantly…

Real-time trajectory optimization for nonlinear constrained autonomous systems is critical and typically performed by CPU-based sequential solvers. Specifically, reliance on global sparse linear algebra or the serial nature of dynamic…

Robotics · Computer Science 2026-03-13 Yilin Zou , Zhong Zhang , Maxime Robic , Fanghua Jiang

Geospatial Processing, such as queries based on point-to-polyline shortest distance and point-in-polygon test, are fundamental to many scientific and engineering applications, including post-processing large-scale environmental and climate…

Databases · Computer Science 2014-03-05 Jianting Zhang Simin You

As recurrent neural networks become larger and deeper, training times for single networks are rising into weeks or even months. As such there is a significant incentive to improve the performance and scalability of these networks. While…

Machine Learning · Computer Science 2016-04-08 Jeremy Appleyard , Tomas Kocisky , Phil Blunsom

We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…

Materials Science · Physics 2011-03-08 Christian R. Trott , Lars Winterfeld , Paul S. Crozier

One of the most important and commonly used operations in many linear algebra functions is matrix-matrix multiplication (GEMM), which is also a key component in obtaining high performance of many scientific codes. It is a computationally…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-03-18 Nenad Mijić , Davor Davidović

Many domains, from deep learning to finance, require compounding real numbers over long sequences, often leading to catastrophic numerical underflow or overflow. We introduce generalized orders of magnitude (GOOMs), a principled extension…

Machine Learning · Computer Science 2025-10-10 Franz A. Heinsen , Leo Kozachkov

Applications with low data reuse and frequent irregular memory accesses, such as graph or sparse linear algebra workloads, fail to scale well due to memory bottlenecks and poor core utilization. While prior work with prefetching,…

Hardware Architecture · Computer Science 2023-05-05 Marcelo Orenes-Vera , Esin Tureci , David Wentzlaff , Margaret Martonosi

The Efficient Global Optimization (EGO) algorithm uses a conditional Gaus-sian Process (GP) to approximate an objective function known at a finite number of observation points and sequentially adds new points which maximize the Expected…

Optimization and Control · Mathematics 2016-03-09 Hossein Mohammadi , Rodolphe Le Riche , Eric Touboul

With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…

Computational Physics · Physics 2018-11-07 Gourav Shrivastav , Manish Agarwal

Maximizing the performance potential of the modern day GPU architecture requires judicious utilization of available parallel resources. Although dramatic reductions can often be obtained through straightforward mappings, further performance…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-08-19 Loren Schwiebert , Eyad Hailat , Kamel Rushaidat , Jason Mick , Jeffrey Potoff

GPU singletasking is becoming increasingly inefficient and unsustainable as hardware capabilities grow and workloads diversify. We are now at an inflection point where GPUs must embrace multitasking, much like CPUs did decades ago, to meet…

Operating Systems · Computer Science 2025-08-13 Jiarong Xing , Yifan Qiao , Simon Mo , Xingqi Cui , Gur-Eyal Sela , Yang Zhou , Joseph Gonzalez , Ion Stoica