Paper

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.