14 papers · ranked by Valyu relevance
Temitayo Adefemi
—Parallelization has become a cornerstone of modern computing, influencing everything from high-performance supercomputers to everyday mobile devices. This paper presents a comprehensive guide on the fundamentals of parallelization that every computer scientist should know, beginning with a historical perspective that…
Rajendra Purohit, K. R. Chowdhary, Sunıl Dutt Purohıt
—Arrival of multicore systems has enforced a new scenario in computing, the parallel and distributed algorithms are fast replacing the older sequential algorithms, with many challenges of these techniques. The distributed algorithms provide distributed processing using distributed file systems and processing units…
Brijender Kahanwal
Nowadays, we are to find out solutions to huge computing problems very rapidly. It brings the idea of parallel computing in which several machines or processors work cooperatively for computational tasks. In the past decades, there are a lot of variations in perceiving the importance of parallelism in computing…
Sebastian Nanz, Scott West, Kaue Soares da Silveira, Bertrand Meyer
—Developers face a wide choice of programming languages and libraries supporting multicore computing. Ever more diverse paradigms for expressing parallelism and synchronization become available while their influence on usability and performance remains largely unclear. This paper describes an experiment comparing four…
Idan Mosseri, Lee-or Alon, Re’em Harel, Gal Oren
Parallelization schemes are essential in order to exploit the full benefits of multi-core architectures, which have become widespread in recent years. In shared-memory architectures, the most comprehensive parallelization API is OpenMP. However, the introduction of correct and optimal OpenMP parallelization to…
Abhishek Kulkarni, Andrew Lumsdaine
We evaluate and compare four contemporary and emerging runtimes for high-performance computing (HPC) applications: Cilk, Charm++, ParalleX and AM++. We compare along three bases: programming model, execution model and the implementation on an underlying machine model. The comparison study includes a survey of each…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Patrick Mukala
| Article Info | ABSTRACT | | --- | --- | | | A myriad of applications ranging from engineering and scientific | | | simulations, image and signal processing as well as high-sensitive data | | | retrieval demand high processing power reaching up to teraflops for their | | | efficient execution. While a standard serial…
Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali + 15 more
Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven…
Authors not listed
This paper presents GLAS (Git-based Lab Automated Scheduler or Get Lab Automation Simplified), an open-source, robust, and highly expandable Git-based architecture designed for laboratory automation. GLAS can be deployed in both partially and fully automated experimental science laboratories, enabling the development…
Alexander S. Shved, Blake E. Ocampo, Elena S. Burlova, Casey L. Olen + 2 more
The construction, management and analysis of large in silico molecular libraries is critical in many areas of modern chemistry. Herein, we introduce the MOLecular LIibrary toolkit, "molli", which is a Python 3 cheminformatics module that provides a streamlined interface for manipulating large in silico libraries.…
Authors not listed
The python package ArchOnML ("Archive-On-Machine-Learning") is introduced, which can perform virtual screening projects covering up to millions of structural derivatives through the use of Kernel Ridge Regression models. It supports the full workflow of setting up calculation inputs for external quantum chemistry…
Authors not listed
Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…
Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro + 7 more
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its use in a case study of automated battery cycling. We…