Related papers: DeepSpeed4Science Initiative: Enabling Large-Scale…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a…

Recent progress in large language model (LLM) reasoning has focused on domains like mathematics and coding, where abundant high-quality data and objective evaluation metrics are readily available. In contrast, progress in LLM reasoning…

Machine learning is a modern approach to problem-solving and task automation. In particular, machine learning is concerned with the development and applications of algorithms that can recognize patterns in data and use them for predictive…

One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aides to human scientists, e.g. for…

Machine learning methods have been remarkably successful for a wide range of application areas in the extraction of essential information from data. An exciting and relatively recent development is the uptake of machine learning in the…

Scientific discovery is often slowed by the manual development of computational tools needed to analyze complex experimental data. Building such tools is costly and time-consuming because scientists must iteratively review literature, test…

Data science has been described as the fourth paradigm for scientific discovery. The latest wave of data science research, pertaining to machine learning and artificial intelligence (AI), is growing exponentially and garnering millions of…

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories,…

Considering the significance of proteins, computational protein science has always been a critical scientific field, dedicated to revealing knowledge and developing applications within the protein sequence-structure-function paradigm. In…

We present a framework for a large-scale distributed eScience Artificial Intelligence search. Our approach is generic and can be used for many different problems. Unlike many other approaches, we do not require dedicated machines,…

Emerging tools bring forth fresh approaches to work, and the field of natural science is no different. In natural science, traditional manual, serial, and labour-intensive work is being augmented by automated, parallel, and iterative…

Scientific progress in Earth science depends on integrating data across the planet's interconnected spheres. However, the accelerating volume and fragmentation of multi-sphere knowledge and data have surpassed human analytical capacity.…

The explosive growth of scientific publications has created an urgent need for automated methods that facilitate knowledge synthesis and hypothesis generation. Literature-based discovery (LBD) addresses this challenge by uncovering…

The field of astronomy has arrived at a turning point in terms of size and complexity of both datasets and scientific collaboration. Commensurately, algorithms and statistical models have begun to adapt --- e.g., via the onset of artificial…

Artificial intelligence (AI) methods have become critical in scientific applications to help accelerate scientific discovery. Large language models (LLMs) are being considered as a promising approach to address some of the challenging…

Over the last century, we observe a steady and exponentially growth of scientific publications globally. The overwhelming amount of available literature makes a holistic analysis of the research within a field and between fields based on…

Machine learning with application to questions in the physical sciences has become a widely used tool, successfully applied to classification, regression and optimization tasks in many areas. Research focus mostly lies in improving the…

The rapid growth and diversity in service offerings and the ensuing complexity of information technology ecosystems present numerous management challenges (both operational and strategic). Instrumentation and measurement technology is, by…

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…