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Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and…

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows,…

When applied directly in an end-to-end manner to medical follow-up tasks, Large Language Models (LLMs) often suffer from uncontrolled dialog flow and inaccurate information extraction due to the complexity of follow-up forms. To address…

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…

Machine Learning (ML) has already fundamentally changed several businesses. More recently, it has also been profoundly impacting the computational science and engineering domains, like geoscience, climate science, and health science. In…

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…

Reproducibility remains a central challenge in machine learning (ML), especially in collaborative eScience projects where teams iterate over data, features, and models. Current ML workflows are often dynamic yet fragmented, relying on…

Machine learning workflow development is a process of trial-and-error: developers iterate on workflows by testing out small modifications until the desired accuracy is achieved. Unfortunately, existing machine learning systems focus…

Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…

Researchers have been highly active to investigate the classical machine learning workflow and integrate best practices from the software engineering lifecycle. However, deep learning exhibits deviations that are not yet covered in this…

The rapid growth of scientific software has created practical barriers for bioinformatics research. Although powerful statistical, artificial intelligence (AI)-based methods are now widely available, their effective use is often hindered by…

This paper tries to reduce the effort of learning, deploying, and integrating several frameworks for the development of e-Science applications that combine simulations with High-Performance Data Analytics (HPDA). We propose a way to extend…

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),…

Transfer learning can be seen as a data- and compute-efficient alternative to training models from scratch. The emergence of rich model repositories, such as TensorFlow Hub, enables practitioners and researchers to unleash the potential of…

In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…

Managing data and code in open scientific research is complicated by two key problems: large datasets often cannot be stored alongside code in repository platforms like GitHub, and iterative analysis can lead to unnoticed changes to data,…

The rapidly growing demand for high-quality data in Large Language Models (LLMs) has intensified the need for scalable, reliable, and semantically rich data preparation pipelines. However, current practices remain dominated by ad-hoc…

Large Language Models (LLMs) are distinguished by their architecture, which dictates their parameter size and performance capabilities. Social scientists have increasingly adopted LLMs for text classification tasks, which are difficult to…

Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, non-standardized spreadsheets, or data repositories. This lack of structure challenges…

This paper presents a comprehensive evaluation of cost-efficient Large Language Models (LLMs) for diverse biomedical tasks spanning both text and image modalities. We evaluated a range of closed-source and open-source LLMs on tasks such as…