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As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…

Artificial Intelligence · Computer Science 2025-10-20 Ed Li , Junyu Ren , Xintian Pan , Cat Yan , Chuanhao Li , Dirk Bergemann , Zhuoran Yang

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery…

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific…

As modern science becomes increasingly data-intensive, the ability to analyze and visualize large-scale, complex datasets is critical to accelerating discovery. However, many domain scientists lack the programming expertise required to…

Software Engineering · Computer Science 2025-12-01 Apu Kumar Chakroborti , Yi Ding , Lipeng Wan

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

Recent advances on large language models (LLMs) enable researchers and developers to build autonomous language agents that can automatically solve various tasks and interact with environments, humans, and other agents using natural language…

With the rapid development of Large Language Models (LLMs), AI agents have demonstrated increasing proficiency in scientific tasks, ranging from hypothesis generation and experimental design to manuscript writing. Such agent systems are…

Large Language Models (LLMs) are playing an increasingly important role in physics research by assisting with symbolic manipulation, numerical computation, and scientific reasoning. However, ensuring the reliability, transparency, and…

Artificial Intelligence · Computer Science 2025-08-19 Yinggan Xu , Hana Kimlee , Yijia Xiao , Di Luo

We develop KnowThyself, an agentic assistant that advances large language model (LLM) interpretability. Existing tools provide useful insights but remain fragmented and code-intensive. KnowThyself consolidates these capabilities into a…

Artificial Intelligence · Computer Science 2025-11-07 Suraj Prasai , Mengnan Du , Ying Zhang , Fan Yang

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers,…

Computation and Language · Computer Science 2025-06-02 Georg Wölflein , Dyke Ferber , Daniel Truhn , Ognjen Arandjelović , Jakob Nikolas Kather

Large Language Models (LLMs) have facilitated the definition of autonomous intelligent agents. Such agents have already demonstrated their potential in solving complex tasks in different domains. And they can further increase their…

Software Engineering · Computer Science 2025-06-30 Adem Ait , Javier Luis Cánovas Izquierdo , Jordi Cabot

As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…

Computation and Language · Computer Science 2026-01-21 Anurag Acharya , Timothy Vega , Rizwan A. Ashraf , Anshu Sharma , Derek Parker , Robert Rallo

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

Recent large language models (LLMs) have enabled the development of advanced agentic systems that can integrate various tools and APIs to fulfill user queries through function calling. However, the deployment of these LLMs on the edge has…

The rapid advancement of large language models (LLMs) has driven the development of agentic systems capable of autonomously performing complex tasks. Despite their impressive capabilities, LLMs remain constrained by their internal knowledge…

Information Retrieval · Computer Science 2025-08-19 Wenlin Zhang , Xiaopeng Li , Yingyi Zhang , Pengyue Jia , Yichao Wang , Huifeng Guo , Yong Liu , Xiangyu Zhao

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…

Computation and Language · Computer Science 2025-10-09 Yixin Ou , Yujie Luo , Jingsheng Zheng , Lanning Wei , Zhuoyun Yu , Shuofei Qiao , Jintian Zhang , Da Zheng , Yuren Mao , Yunjun Gao , Huajun Chen , Ningyu Zhang

Scientific workflows in computational chemistry and materials science typically involve multiple interdependent steps, such as model preparation, system construction, simulation execution, and data analysis, that researchers have refined…

Large Language Models (LLMs) are catalyzing a paradigm shift in scientific discovery, evolving from task-specific automation tools into increasingly autonomous agents and fundamentally redefining research processes and human-AI…

Computation and Language · Computer Science 2025-09-18 Tianshi Zheng , Zheye Deng , Hong Ting Tsang , Weiqi Wang , Jiaxin Bai , Zihao Wang , Yangqiu Song

The evolving requirements of Internet of Things (IoT) applications are driving an increasing shift toward bringing intelligence to the edge, enabling real-time insights and decision-making within resource-constrained environments. Tiny…

Software Engineering · Computer Science 2025-04-08 Guanghan Wu , Sasu Tarkoma , Roberto Morabito
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