Keynote Presentations

Materials research and discovery through high-performance simulation is boosting key advances in understanding fundamental phenomena of matter and designing sustainable technologies of the future throughout all application fields: from energy harvesting and storage to manufacturing, to the whole landscape of information technologies. The fast rise of data-driven research increasingly leverages some major advancements of first principles codes combined with the evolution of HPC architectures and ecosystem. This plenary will discuss some success cases and current challenges of this field from the perspective of the MaX European Centre of Excellence and its open-source community codes, workflows and platforms (https://max-centre.eu/software).

The world’s first exascale supercomputer, Frontier, has been in full production for over one year at Oak Ridge National Laboratory. The talk will present some of the features of Frontier’s architecture that make it especially useful for many types of scientific computing, from its pure computing speed to its memory capacity. Some further details of Frontier’s architecture will be discussed, including the new AMD GPUs that provide the bulk of the computational power. Finally, there will be a showcase of some of the most impactful scientific results that have been enabled via the advanced capabilities of Frontier.

Coronary artery disease (CAD) and coronary microvascular dysfunction (CMD) diagnosis relies on different tests. Percutaneous approaches have made it possible to assess epicardial and microcirculation disease states in a single procedure, although this approach is rarely utilized due to its invasiveness and complexity. Conversely, there are over 4 million cardiac catheterization procedures performed yearly in the USA and Europe alone, making it one of the most used diagnostic procedures, although with a recognized low diagnostic yield.

Given the high number of catheterization procedures and its low diagnostic yield, there is a pressing need to develop methods to extract diagnostic information for both CAD and CMD from coronary angiography data. Our group has developed a data-driven computational models and machine learning tools for anatomical and functional characterization of CAD and CMD using angiography. In this work, we provide an overview of these tools and several applications.

Integrating user-centered approaches and methodologies is essential for advancing usability, reproducibility, and sustainability in scientific software. Scientific tools often prioritize technical functionality, however, creating barriers to adoption and workflow integration, especially in interdisciplinary collaborations where research and software development teams may not share the same technical background as domain scientists and end users. At the National Center for Supercomputing Applications at the University of Illinois Urbana-Champaign, and specifically as a part of the Molecule Maker Lab Institute, we address these challenges by embedding user-centered design into the development of chemistry-focused, open-source software. Through case studies from the AlphaSynthesis suite, we demonstrate how methodologies such as user discovery sessions, iterative design, and usability testing can be used to address domain scientist needs and workflows. Consistent design systems and interaction patterns enhance reproducibility, allowing scientists to replicate results and workflows effectively, while scalable components and community engagement strategies promote sustainability and long-term adaptability within the research ecosystem. This paper highlights the role of user-centered design in bridging the gap between computer science and domain science, advocating for its broader adoption within the research software development space to create impactful, enduring tools for interdisciplinary collaboration and innovation.