23 papers · ranked by Valyu relevance
Jeremy Li, Alex Rubinsteyn, Sergey Feldman, Timothy O’Donnell + 18 more
Scientific computing has become a central component of modern scientific discovery. Yet many computational tools are developed by small, specialized teams under incentives that encourage the release of rapidly prototyped tooling without commensurate attention to engineering concerns, including performance and…
Daniel A. Reed, Dennis Gannon, Jack Dongarra
The world of computing is in rapid transition, now dominated by a world of smartphones and cloud services, with profound implications for the future of advanced scientific computing. Simply put, highperformance computing (HPC) is at an important inflection point. For the last 60 years, the world's fastest…
Chaoming Wang, Sichao He, Shouwei Luo, Yuxiang Huan + 1 more
Artificial intelligence (AI) is revolutionizing scientific research across various disciplines. The foundation of scientific research lies in rigorous scientific computing based on standardized physical units. However, current mainstream high-performance numerical computing libraries for AI generally lack native…
Stefano Bianchini, Aldo Geuna, Fazliddin Shermatov
Artificial intelligence (AI) and high-performance computing (HPC) are rapidly becoming the engines of modern science. However, their joint effect on discovery has yet to be quantified at scale. Drawing on metadata from over five million scientific publications (2000–2024), we identify how AI and HPC interact to shape…
Chengqiu Gou, Jifeng Li, Yufeng Li, Jian Liu + 3 more
Numerical simulation is an efficient tool for evaluation and prediction of material properties and behavior in many industrial domains such as the development of novel materials and medicines. For numerical studies of complex processes or systems with high fidelity, various data processing tools, modeling and…
Zulfiqar Ahmad, Ali Imran Jehangiri, Mohammed Alaa Ala’anzy, Mohamed Othman + 2 more
'Mohamed Othman' 'Arif Iqbal Umar' 'Ching-Hsien Hsu'] Cloud computing is a fully fledged, matured and flexible computing paradigm that provides services to scientific and business applications in a subscription-based environment. Scientific applications such as Montage and CyberShake are organized scientific workflows…
David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman
The Structure and TOpology Replica Molecular Mechanics (STORMM) code is a next-generation molecular simulation engine and associated libraries optimized for performance on fast, multicore central processor units (CPUs) and graphics processing units (GPUs) with independent memory and tens of thousands of threads. STORMM…
Authors not listed
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. While the transition from petaflops to exascale computing has been marked by a steady increase in computational power, the shift towards heterogeneous architectures, particularly the dominant…
Mazen Farid, Rohaya Latip, Masnida Hussin, Nor Asilah Wati Abdul Hamid + 1 more
'Nor Asilah Wati Abdul Hamid' 'Kathiravan Srinivasan'] Background Recent technological developments have enabled the execution of more scientific solutions on cloud platforms. Cloud-based scientific workflows are subject to various risks, such as security breaches and unauthorized access to resources. By attacking side…
Maria Clicia S. Castro, Vanessa S. Silva, Maiana O. C. Costa, Helena S. I. L. Silva + 8 more
Several hundred terabytes of single-cell RNA-seq (scRNA-seq) data are available in public repositories. These data refer to various research projects, from microbial population cells to multiple tissues, involving patients with a myriad of diseases and comorbidities. An increase to several Petabytes of these scRNA-seq…
Tyson L. Swetnam, Parker B. Antin, Ryan Bartelme, Alexander Bucksch + 44 more
CyVerse, the largest publicly-funded open-source research cyberinfrastructure for life sciences, has played a crucial role in advancing data-driven research since the 2010s. As the technology landscape evolved with the emergence of cloud computing platforms, machine learning and artificial intelligence (AI)…
A. Boehnlein, J. Carlson, Ian C. Cloët, J. A. Detwiler + 12 more
Computing Authors: ['A. Boehnlein' 'J. Carlson' 'Ian C. Cloët' 'J. A. Detwiler' 'M. Diefenthaler' 'R. Edwards' 'Kevin S. Godbey' 'Raphael William Hix' 'P. M. Jacobs' 'K. Originos' 'T. Papenbrock' 'M. Ploskon' 'Claudia Ratti' 'B. Sawatzky' 'R. Soltz' 'T. Wenaus'] This White Paper documents the discussion and consensus…
Estela Suarez, Jorge Amaya, Martin Frank, Oliver Freyermuth + 3 more
'Maria Girone' 'Bartosz Kostrzewa' 'Susanne Pfalzner'] 1Julich Supercomputing Centre, Forschungszentrum Juelich GmbH, J ¨ ulich, ¨ Germany 2 SiPEARL, Maisons-Laffitte, France 3 Institute of Computer Science, Rheinische Friedrich-Wilhelms-Universitat Bonn, ¨ Bonn, Germany 4European Space Agency, Space Weather Office…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Authors not listed
Agentic artificial intelligence (AI) is poised to redefine how science is conducted, automating not just data analysis but the entire research lifecycle, from hypothesis generation to validation. Yet most current AI agents remain domain-bound, tailored to specific applications such as materials synthesis or quantum…
Stephen Maren
The Beckman Institute for Advanced Science of Technology at the University of Illinois Urbana-Champaign was established in 1989 with the generous support of the Arnold and Mabel Beckman Foundation. It was built to break through disciplinary boundaries and produce scientific discoveries that could only be made by teams…
Hammad Ather, Sophie Berkman, Giuseppe Cerati, Matti J. Kortelainen + 9 more
Traditionally, high energy physics (HEP) experiments have relied on x86 CPUs for the majority of their significant computing needs. As the field looks ahead to the next generation of experiments such as DUNE and the High-Luminosity LHC, the computing demands are expected to increase dramatically. To cope with this…
Authors not listed
We have developed Aitomia – a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform is equipped with chatbots and AI agents to help experts and guide non-experts in setting up and running atomistic simulations, monitoring…
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz + 1 more
We have ported and optimized the GPU accelerated QUICK and AMBER based ab initio QM/MM implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK including one-electron integrals, two-electron repulsion integrals, exchange-correlation quadrature, and linear algebra…
Ashar J. Malik, Chandra S. Verma
Quantum computers have demonstrated advantage in tackling problems considered hard for classical computers and hold promise for tackling complex problems in molecular mechanics such as mapping the conformational landscapes of biomolecules. This work attempts to explore a few ways in which classical data, relating to…
Andrew McCluskey, Miguel Rivera, Antonia Mey
The role of computing in the chemical sciences is changing. Previously the domain of the theoretical or computational chemist, advanced digital skills, including data analysis and simulation, are becoming extremely relevant to all. Here, we discuss the importance of integrating computing and digital skills into an…
Mahyuddin K. M. Nasution, Rahmat Hidayat, Rahmad Syah
— Possible for science itself, conceptually, to have and will understand differently, let alone science also seen as technology, such as computer science. After all, science and technology are viewpoints diverse by either individual, community, or social. Generally, it depends on socioeconomic capabilities. So it is…
Robert L. Grossman
A data commons is a cloud-based data platform with a governance structure that allows a community to manage, analyze and share its data. Data commons provide a research community with the ability to manage and analyze large datasets using the elastic scalability provided by cloud computing and to share data securely…