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We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the user to make predictions with well-calibrated uncertainty estimates, an output…

Machine Learning · Computer Science 2020-10-15 Henry B. Moss , Ryan-Rhys Griffiths

Graphics Processing Unit, or GPUs, have been successfully adopted both for graphic computation in 3D applications, and for general purpose application (GP-GPUs), thank to their tremendous performance-per-watt. Recently, there is a big…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-10-03 Paolo Burgio

As users and developers, we are witnessing the opening of a new computing scenario: the introduction of hybrid processors into a single die, such as an accelerated processing unit (APU) processor, and the plug-and-play of additional…

Mathematical Software · Computer Science 2012-05-15 Paolo D'Alberto

Current compiler optimization reports often present complex, technical information that is difficult for programmers to interpret and act upon effectively. This paper assesses the capability of large language models (LLM) to understand…

Programming Languages · Computer Science 2025-06-16 Peter Pirkelbauer , Chunhua Liao

A finite-difference Micromagnetic solver is presented utilizing the C++ Accelerated Massive Parallelism (C++ AMP). The high speed performance of a single Graphics Processing Unit (GPU) is demonstrated compared to a typical CPU-based solver.…

Computational Engineering, Finance, and Science · Computer Science 2014-07-07 Ru Zhu

The rapidly growing number of large network analysis problems has led to the emergence of many parallel and distributed graph processing systems---one survey in 2014 identified over 80. Since then, the landscape has evolved; some packages…

Performance · Computer Science 2017-05-18 Samuel Pollard , Boyana Norris

Quantum circuit simulators have a long tradition of exploiting massive hardware parallelism. Most of the times, parallelism has been supported by special purpose libraries tailored specifically for the quantum circuits. Quantum circuit…

Quantum Physics · Physics 2021-06-29 Oumarou Oumarou , Alexandru Paler , Robert Basmadjian

High Performance Computing is notorious for its long and expensive software development cycle. To address this challenge, we present Bind: a "partitioned global workflow" parallel programming model for C++ applications that enables quick…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-06-16 Alex Kosenkov , Matthias Troyer

Fant\^omas is a C++ toolkit for exploring the parametrization dependence of parton distribution functions (PDFs) and other correlator functions in quantum chromodynamics (QCD). Fant\^omas facilitates the generation of adaptable polynomial…

High Energy Physics - Phenomenology · Physics 2025-08-01 Lucas Kotz , Aurore Courtoy , T. J. Hobbs , Pavel Nadolsky , Fredrick Olness , Maximiliano Ponce-Chavez , Varada Purohit

We design, implement, and evaluate GPU-based algorithms for the maximum cardinality matching problem in bipartite graphs. Such algorithms have a variety of applications in computer science, scientific computing, bioinformatics, and other…

Distributed, Parallel, and Cluster Computing · Computer Science 2013-03-07 Mehmet Deveci , Kamer Kaya , Bora Ucar , Umit V. Catalyurek

The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-04-16 Chittampally Vasanth Raja , Srinivas Balasubramanian , Prakash S Raghavendra

In this article we study the suitability of dierent computational accelerators for the task of real-time data processing. The algorithm used for comparison is the polyphase filter, a standard tool in signal processing and a well established…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-11-14 Karel Adámek , Jan Novotný , Wes Armour

In this work we demonstrate the usage of the VegasFlow library on multidevice situations: multi-GPU in one single node and multi-node in a cluster. VegasFlow is a new software for fast evaluation of highly parallelizable integrals based on…

Computational Physics · Physics 2021-02-23 Juan M. Cruz-Martinez , Stefano Carrazza

A new scalable parallel math library, dMath, is presented in this paper that demonstrates leading scaling when using intranode, or internode, hybrid-parallelism for deep-learning. dMath provides easy-to-use distributed base primitives and a…

Neural and Evolutionary Computing · Computer Science 2016-04-07 Steven Eliuk , Cameron Upright , Anthony Skjellum

We present a new tool, GPA, that can generate key performance measures for very large systems. Based on solving systems of ordinary differential equations (ODEs), this method of performance analysis is far more scalable than stochastic…

Performance · Computer Science 2010-06-29 Anton Stefanek , Richard Hayden , Jeremy Bradley

A novel parallel patterns library, Groovy Parallel Patterns, is presented which, from the outset, has been designed to exploit more general process parallelism than the usual data and task parallel architectures. The library executes on a…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-03-23 Jon Kerridge , Neil Urquhart

One of the major research trends currently is the evolution of heterogeneous parallel computing. GP-GPU computing is being widely used and several applications have been designed to exploit the massive parallelism that GP-GPU's have to…

Machine Learning · Computer Science 2014-04-16 Vivek Kulkarni , Rami Al-Rfou' , Bryan Perozzi , Steven Skiena

While accelerated computing has transformed many domains of computing, its impact on logical reasoning, specifically Boolean satisfiability (SAT), remains limited. State-of-the-art SAT solvers rely heavily on inherently sequential…

Logic in Computer Science · Computer Science 2025-11-12 Steve Dai , Cunxi Yu , Kalyan Krishnamani , Brucek Khailany

Pipelining between data loading and computation is a critical tensor program optimization for GPUs. In order to unleash the high performance of latest GPUs, we must perform a synergetic optimization of multi-stage pipelining across the…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-09 Guyue Huang , Yang Bai , Liu Liu , Yuke Wang , Bei Yu , Yufei Ding , Yuan Xie

In recent years, with the popularization of deep learning frameworks and large datasets, researchers have started parallelizing their models in order to train faster. This is crucially important, because they typically explore many…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-15 Renato L. de F. Cunha , Eduardo R. Rodrigues , Matheus Palhares Viana , Dario Augusto Borges Oliveira