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Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Artificial Intelligence · Computer Science 2026-02-10 Isabella A. Stewart , Tarjei Paule Hage , Yu-Chuan Hsu , Markus J. Buehler

In this paper we introduce ResearchCodeAgent, a novel multi-agent system leveraging large language models (LLMs) agents to automate the codification of research methodologies described in machine learning literature. The system bridges the…

Software Engineering · Computer Science 2025-05-06 Shubham Gandhi , Dhruv Shah , Manasi Patwardhan , Lovekesh Vig , Gautam Shroff

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is…

Artificial Intelligence · Computer Science 2025-09-30 Shuxiang Cao , Zijian Zhang , Mohammed Alghadeer , Simone D Fasciati , Michele Piscitelli , Mustafa Bakr , Peter Leek , Alán Aspuru-Guzik

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm,…

The rapid progress of Large Language Models (LLMs) has given rise to a new category of autonomous AI systems, referred to as Deep Research (DR) agents. These agents are designed to tackle complex, multi-turn informational research tasks by…

Artificial Intelligence · Computer Science 2025-09-04 Yuxuan Huang , Yihang Chen , Haozheng Zhang , Kang Li , Huichi Zhou , Meng Fang , Linyi Yang , Xiaoguang Li , Lifeng Shang , Songcen Xu , Jianye Hao , Kun Shao , Jun Wang

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

Scientific discovery increasingly entails long-horizon exploration of complex hypothesis spaces, yet most existing approaches emphasize final performance while offering limited insight into how scientific exploration unfolds over time,…

Large language models (LLMs) have enabled remarkable advances in automated task-solving with multi-agent systems. However, most existing LLM-based multi-agent approaches rely on predefined agents to handle simple tasks, limiting the…

Artificial Intelligence · Computer Science 2024-05-01 Guangyao Chen , Siwei Dong , Yu Shu , Ge Zhang , Jaward Sesay , Börje F. Karlsson , Jie Fu , Yemin Shi

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing,…

Artificial Intelligence · Computer Science 2025-08-12 Lance Yao , Suman Samantray , Ayana Ghosh , Kevin Roccapriore , Libor Kovarik , Sarah Allec , Maxim Ziatdinov

Autonomous agent frameworks still struggle to reconcile long-term experiential learning with real-time, context-sensitive decision-making. In practice, this gap appears as static cognition, rigid workflow dependence, and inefficient context…

Artificial Intelligence · Computer Science 2026-03-11 Xiaoxing Wang , Ning Liao , Shikun Wei , Chen Tang , Feiyu Xiong

The exponential growth of scientific literature poses unprecedented challenges for researchers attempting to synthesize knowledge across rapidly evolving fields. We present \textbf{Agentic AutoSurvey}, a multi-agent framework for automated…

Information Retrieval · Computer Science 2025-09-24 Yixin Liu , Yonghui Wu , Denghui Zhang , Lichao Sun

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…

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…

The complex interaction between social behaviors and climate change requires more than traditional data-driven prediction; it demands interpretable and adaptive analytical frameworks capable of integrating heterogeneous sources of…

Multiagent Systems · Computer Science 2026-03-17 Shan Shan

Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce InternAgent, a unified closed-loop multi-agent framework to…

Artificial Intelligence (AI) agents capable of autonomous learning and independent decision-making hold great promise for addressing complex challenges across various critical infrastructure domains, including transportation, energy…

Multiagent Systems · Computer Science 2025-07-02 Hepeng Li , Yuhong Liu , Jun Yan , Jie Gao , Xiaoou Yang

Deep research is an inherently challenging task that demands both breadth and depth of thinking. It involves navigating diverse knowledge spaces and reasoning over complex, multi-step dependencies, which presents substantial challenges for…

In the rapidly evolving field of artificial intelligence, the ability to harness and integrate knowledge across various domains stands as a paramount challenge and opportunity. This study introduces a novel approach to cross-domain…

The current landscape of AI for Science (AI4S) is predominantly anchored in large-scale textual corpora, where generative AI systems excel at hypothesis generation, literature search, and multi-modal reasoning. However, a critical…

Purpose: This paper introduces the concept of "Agentic Publication," a novel LLM-driven framework designed to complement traditional scientific publishing by transforming papers into interactive knowledge systems that address challenges…

Artificial Intelligence · Computer Science 2026-05-06 Roberto Pugliese , George Kourousias , Francesco Venier , Grazia Garlatti Costa