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Explainable AI (XAI) tools represent a turn to more human-centered and human-in-the-loop AI approaches that emphasize user needs and perspectives in machine learning model development workflows. However, while the majority of ML resources…
Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a…
Many scientific disciplines have traditionally advanced by iterating over hypotheses using labor-intensive trial-and-error, which is a slow and expensive process. Recent advances in computing, digitalization, and machine learning have…
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…
Online artificial intelligence (AI) algorithms are an important component of digital health interventions. These online algorithms are designed to continually learn and improve their performance as streaming data is collected on…
Large language models (LLMs) are increasingly used to automate data analysis through executable code generation. Yet, data science tasks often admit multiple statistically valid solutions, e.g. different modeling strategies, making it…
Ensuring the reproducibility of scientific work is crucial as it allows the consistent verification of scientific claims and facilitates the advancement of knowledge by providing a reliable foundation for future research. However,…
Literate computing has emerged as an important tool for computational studies and open science, with growing folklore of best practices. In this work, we report two case studies - one in computational magnetism and another in computational…
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…
Scientific workflows are becoming increasingly popular for compute-intensive and data-intensive scientific applications. The vision and promise of scientific workflows includes rapid, easy workflow design, reuse, scalable execution, and…
Critical goals of scientific computing are to increase scientific rigor, reproducibility, and transparency while keeping up with ever-increasing computational demands. This work presents an integrated framework well-suited for data…
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…
It is important for researchers to understand precisely how data scientists turn raw data into insights, including typical programming patterns, workflow, and methodology. This paper contributes a novel system, called DataInquirer, that…
Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show…
Advances in robotic automation, high-performance computing (HPC), and artificial intelligence (AI) encourage us to conceive of science factories: large, general-purpose computation- and AI-enabled self-driving laboratories (SDLs) with the…
Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle…
Computational reproducibility of scientific results, that is, the execution of a computational experiment (e.g., a script) using its original settings (data, code, etc.), should always be possible. However, reproducibility has become a…
Research with AI and ML technologies lives in a variety of settings with often asynchronous goals and timelines: academic labs and government organizations pursue open-ended research focusing on discoveries with long-term value, while…
With recent increasing computational and data requirements of scientific applications, the use of large clustered systems as well as distributed resources is inevitable. Although executing large applications in these environments brings…
Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…