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Automatic research with Large Language Models (LLMs) is rapidly gaining importance, driving the development of increasingly complex workflows involving multi-agent systems, planning, tool usage, code execution, and human-agent interaction…

Computation and Language · Computer Science 2025-10-09 Haofei Yu , Keyang Xuan , Fenghai Li , Kunlun Zhu , Zijie Lei , Jiaxun Zhang , Ziheng Qi , Kyle Richardson , Jiaxuan You

Understanding and extracting structured insights from unstructured documents remains a foundational challenge in industrial NLP. While Large Language Models (LLMs) enable zero-shot extraction, traditional pipelines often fail to handle…

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

With the rapid advancement of tool-use capabilities in Large Language Models (LLMs), Retrieval-Augmented Generation (RAG) is shifting from static, one-shot retrieval toward autonomous, multi-turn evidence acquisition. However, existing…

Artificial Intelligence · Computer Science 2026-02-13 Zhanli Li , Huiwen Tian , Lvzhou Luo , Yixuan Cao , Ping Luo

Deep Research Agents are a prominent category of LLM-based agents. By autonomously orchestrating multistep web exploration, targeted retrieval, and higher-order synthesis, they transform vast amounts of online information into…

Computation and Language · Computer Science 2025-06-16 Mingxuan Du , Benfeng Xu , Chiwei Zhu , Xiaorui Wang , Zhendong Mao

LLM-based agents are rapidly being adopted for scientific data analysis, automating tasks once limited by human time and expertise. This capability is often framed as an acceleration of discovery, but it also accelerates a familiar failure…

Artificial Intelligence · Computer Science 2026-05-21 Dionizije Fa , Marko Culjak

The increasing availability of large-scale datasets has fueled rapid progress across many scientific fields, creating unprecedented opportunities for research and discovery while posing significant analytical challenges. Recent advances in…

Artificial Intelligence · Computer Science 2025-12-01 Erzhuo Shao , Yifang Wang , Yifan Qian , Zhenyu Pan , Han Liu , Dashun Wang

Autonomous agents powered by large language models (LLMs) have the potential to enhance human capabilities, assisting with digital tasks from sending emails to performing data analysis. The abilities of existing LLMs at such tasks are often…

Machine Learning · Computer Science 2025-01-22 Hongjin Su , Ruoxi Sun , Jinsung Yoon , Pengcheng Yin , Tao Yu , Sercan Ö. Arık

The advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

Databases · Computer Science 2026-02-04 Yue Wu , Tianhao Su , Shunbo Hu , Deng Pan

Training trustworthy agentic LLMs requires data that shows the grounded reasoning process, not just the final answer. Existing datasets fall short: question-answering data is outcome-only, chain-of-thought data is not tied to specific…

Information Retrieval · Computer Science 2026-04-30 Saber Zerhoudi , Michael Granitzer , Jelena Mitrovic

The booming success of LLMs initiates rapid development in LLM agents. Though the foundation of an LLM agent is the generative model, it is critical to devise the optimal reasoning strategies and agent architectures. Accordingly, LLM agent…

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

Agentic systems are becoming more capable: agents define strategies, take actions, and interact with different environments. This autonomy poses serious challenges for overseeing and assessing agent behavior. Most current tools are limited,…

Computation and Language · Computer Science 2026-05-22 Asaf Yehudai , Lilach Eden , Michal Shmueli-Scheuer

Recently, large language models (LLMs) have demonstrated remarkable problem-solving capabilities by autonomously integrating with external tools for collaborative reasoning. However, due to the inherently complex and diverse nature of…

Artificial Intelligence · Computer Science 2025-11-03 Mengjie Deng , Guanting Dong , Zhicheng Dou

Retrieval-Augmented Generation (RAG) systems typically treat documents as flat text, ignoring the structured metadata and linked relationships that knowledge graphs provide. In this paper, we investigate whether structured linked data,…

Information Retrieval · Computer Science 2026-03-12 Andrea Volpini , Elie Raad , Beatrice Gamba , David Riccitelli

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

Materials Science · Physics 2025-05-22 Adib Bazgir , Rama chandra Praneeth Madugula , Yuwen Zhang

Recent advances in AI and ML have transformed data science, yet increasing complexity and expertise requirements continue to hinder progress. Although crowd-sourcing platforms alleviate some challenges, high-level machine learning…

Agentic search has emerged as a promising paradigm for complex information seeking by enabling Large Language Models (LLMs) to interleave reasoning with tool use. However, prevailing systems rely on monolithic agents that suffer from…

Artificial Intelligence · Computer Science 2026-01-09 Yiqun Chen , Lingyong Yan , Zixuan Yang , Erhan Zhang , Jiashu Zhao , Shuaiqiang Wang , Dawei Yin , Jiaxin Mao

Driven by rapid advancements of Large Language Models (LLMs), agents are empowered to combine intrinsic knowledge with dynamic tool use, greatly enhancing their capacity to address real-world tasks. In line with such an evolution,…

AI search depends on linking large language models (LLMs) with vast external knowledge sources. Yet web pages, PDF files, and other raw documents are not inherently LLM-ready: they are long, noisy, and unstructured. Conventional retrieval…

Computation and Language · Computer Science 2025-10-31 Hongjin Qian , Zheng Liu
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