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The massive trend of integrating data-driven AI capabilities into traditional software systems is rising new intriguing challenges. One of such challenges is achieving a smooth transition from the explorative phase of Machine Learning…
The field of deep learning is experiencing a trend towards producing reproducible research. Nevertheless, it is still often a frustrating experience to reproduce scientific results. This is especially true in the machine learning community,…
Effectively leveraging the vast computational resources of modern cloud environments requires expertise spanning multiple technical domains: configuring scientific software with correct parameters and dependencies, navigating thousands of…
Scientists are increasingly leveraging advances in instruments, automation, and collaborative tools to scale up their experiments and research goals, leading to new bursts of discovery. Various scientific disciplines, including…
The increasing heterogeneity of high-performance computing (HPC) systems and the transition to exascale architectures require systematic and reproducible performance evaluation across diverse workloads. While continuous integration (CI)…
In a new effort to make our research transparent and reproducible by others, we developed a workflow to run and share computational studies on the public cloud Microsoft Azure. It uses Docker containers to create an image of the application…
This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national…
In more and more application areas, we are witnessing the emergence of complex workflows that combine computing, analytics and learning. They often require a hybrid execution infrastructure with IoT devices interconnected to cloud/HPC…
Scientific research is increasingly reliant on computational methods, posing challenges for ensuring research reproducibility. This study focuses on the field of artificial intelligence (AI) and introduces a new framework for evaluating AI…
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…
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,…
Just like the scientific data they generate, simulation workflows for research should be findable, accessible, interoperable, and reusable (FAIR). However, while significant progress has been made towards FAIR data, the majority of science…
With the increasing amount of data and use of computation in science, software has become an important component in many different domains. Computing is now being used more often and in more aspects of scientific work including data…
The growing complexity and scale of scientific workflows in high performance computing (HPC) environments have led to significant challenges in managing energy consumption without compromising computational performance. Traditional…
The ubiquity of computation in modern scientific research inflicts new challenges for reproducibility. While most journals now require code and data be made available, the standards for organization, annotation, and validation remain lax,…
Autonomous laboratories promise to accelerate discovery by coupling learning algorithms with robotic experimentation, yet adoption remains limited by fragmented software that separates high-level planning from low-level execution. Here we…
Leadership computing facilities around the world support cutting-edge scientific research across a broad spectrum of disciplines including understanding climate change, combating opioid addiction, or simulating the decay of a neutron. While…
Data analysis in fundamental sciences nowadays is an essential process that pushes frontiers of our knowledge and leads to new discoveries. At the same time we can see that complexity of those analyses increases fast due to a)~enormous…
Educational resource understanding is vital to online learning platforms, which have demonstrated growing applications recently. However, researchers and developers always struggle with using existing general natural language toolkits or…
As quantum computing advances from theoretical promise to experimental reality, the need for rigorous experiment tracking becomes critical. Drawing inspiration from best practices in machine learning (ML) and artificial intelligence (AI),…