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Optimizing scientific applications to take full advan-tage of modern memory subsystems is a continual challenge forapplication and compiler developers. Factors beyond working setsize affect performance. A benchmark framework that…
Experimentation with software prototypes plays a fundamental role in software engineering research. In contrast to many other scientific disciplines, however, explicit support for this key activity in software engineering is relatively…
Simulation has become an essential component of designing and developing scientific experiments. The conventional procedural approach to coding simulations of complex experiments is often error-prone, hard to interpret, and inflexible,…
Recent advances in probabilistic modelling have led to a large number of simulation-based inference algorithms which do not require numerical evaluation of likelihoods. However, a public benchmark with appropriate performance metrics for…
The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward…
Containers offer an array of advantages that benefit research reproducibility and portability across groups and systems. As container tools mature, container security improves, and High-performance computing (HPC) and cloud system tools…
Scientific workflows are a cornerstone of modern scientific computing. They are used to describe complex computational applications that require efficient and robust management of large volumes of data, which are typically stored/processed…
Hybrid workflows combining traditional HPC and novel ML methodologies are transforming scientific computing. This paper presents the architecture and implementation of a scalable runtime system that extends RADICAL-Pilot with service-based…
Scientific knowledge increasingly depends on complex computational processes where both hardware and software layers can influence research outcomes. As computational complexity grows, classical-quantum integration provides a lens for…
Optimal use of computing resources requires extensive coding, tuning and benchmarking. To boost developer productivity in these time consuming tasks, we introduce the Experimental Linear Algebra Performance Studies framework (ELAPS), a…
Benchmarking is generally accepted as an important element in demonstrating the correctness of computer simulations. In the modern sense, a benchmark is a computer simulation result that has evidence of correctness, is accompanied by…
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis tools. Moreover, the need to execute the…
Workflows are critical for scientific discovery. However, the sophistication, heterogeneity, and scale of workflows make building, testing, and optimizing them increasingly challenging. Furthermore, their complexity and heterogeneity make…
Innovations across science and industry are evaluated using randomized trials (a.k.a. A/B tests). While simple and robust, such static designs are inefficient or infeasible for testing many hypotheses. Adaptive designs can greatly improve…
Science reproducibility is a cornerstone feature in scientific workflows. In most cases, this has been implemented as a way to exactly reproduce the computational steps taken to reach the final results. While these steps are often…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
High performance computing (HPC) and cloud have traditionally been separate, and presented in an adversarial light. The conflict arises from disparate beginnings that led to two drastically different cultures, incentive structures, and…
With the advancement of automated software engineering, research focus is increasingly shifting toward practical tasks reflecting the day-to-day work of software engineers. Among these tasks, software migration, a critical process of…
Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…
AI integration is revolutionizing the landscape of HPC simulations, enhancing the importance, use, and performance of AI-driven HPC workflows. This paper surveys the diverse and rapidly evolving field of AI-driven HPC and provides a common…