Related papers: ExaWorks: Workflows for Exascale
Experimental science is enabled by the combination of synthesis, imaging, and functional characterization. Synthesis of a new material is typically followed by a set of characterization methods aiming to provide feedback for optimization or…
In this paper, we discuss the need for an integrated software stack that unites artificial intelligence (AI) and modeling and simulation (ModSim) tools to advance scientific discovery. The authors advocate for a unified AI/ModSim software…
The upcoming exascale era will push the changes in computing architecture from classical CPU-based systems in hybrid GPU-heavy systems with much higher levels of complexity. While such clusters are expected to improve the performance of…
Current cloud-based smart systems suffer from weaknesses such as high response latency, limited network bandwidth and the restricted computing power of smart end devices which seriously affect the system's QoS (Quality of Service).…
Today's quantum computers are primarily accessible through the cloud and potentially shifting to the edge network in the future. With the rapid advancement and proliferation of quantum computing research worldwide, there has been a…
Increasingly, scientific discovery requires sophisticated and scalable workflows. Workflows have become the ``new applications,'' wherein multi-scale computing campaigns comprise multiple and heterogeneous executable tasks. In particular,…
Scientific workflows are widely used to automate scientific data analysis and often involve processing large quantities of data on compute clusters. As such, their execution tends to be long-running and resource intensive, leading to…
Exploding data volumes and velocities, new computational methods and platforms, and ubiquitous connectivity demand new approaches to computation in the sciences. These new approaches must enable computation to be mobile, so that, for…
We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several…
The term scientific workflow has evolved over the last two decades to encompass a broad range of compositions of interdependent compute tasks and data movements. It has also become an umbrella term for processing in modern scientific…
Over the last two decades, scientific workflow management systems (SWfMS) have emerged as a means to facilitate the design, execution, and monitoring of reusable scientific data processing pipelines. At the same time, the amounts of data…
The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization…
Despite numerous advances in the field and a seemingly ever-increasing amount of investment, we are still some years away from seeing a production quantum computer in action. However, it is possible to make some educated guesses about the…
The use of approximation is fundamental in computational science. Almost all computational methods adopt approximations in some form in order to obtain a favourable cost/accuracy trade-off and there are usually many approximations that…
Professional software offers immense power but also presents significant learning challenges. Its complex interfaces, as well as insufficient built-in structured guidance and unfamiliar terminology, often make newcomers struggle with task…
High Performance Computing (HPC) centers provide advanced infrastructure that enables scientific research at extreme scale. These centers operate with hardware configurations, software environments, and security requirements that differ…
For large-scale scientific simulations, it is expensive to store raw simulation results to perform post-analysis. To minimize expensive I/O, "in-situ" analysis is often used, where analysis applications are tightly coupled with scientific…
Particle accelerators are among the largest, most complex devices. To meet the challenges of increasing energy, intensity, accuracy, compactness, complexity and efficiency, increasingly sophisticated computational tools are required for…
The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…