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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…

As cosmological simulations and their associated software become increasingly complex, physicists face the challenge of searching through vast amounts of literature and user manuals to extract simulation parameters from dense academic…

Instrumentation and Methods for Astrophysics · Physics 2025-07-21 Xiaowen Zhang , Zhenyu Bi , Patrick Lachance , Xuan Wang , Tiziana Di Matteo , Rupert A. C. Croft

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulation and Theory in…

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding…

Artificial Intelligence · Computer Science 2026-01-28 Lukas Weidener , Marko Brkić , Mihailo Jovanović , Ritvik Singh , Chiara Baccin , Emre Ulgac , Alex Dobrin , Aakaash Meduri

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

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

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 rapid growth in the volume, variety, and velocity of geospatial data has created data ecosystems that are highly distributed, heterogeneous, and semantically inconsistent. Existing data catalogs, portals, and infrastructures still rely…

Artificial Intelligence · Computer Science 2026-03-25 Ruixiang Liu , Zhenlong Li , Ali Khosravi Kazazi

The rapid growth of scientific literature makes it challenging for researchers to identify novel and impactful ideas, especially across disciplines. Modern artificial intelligence (AI) systems offer new approaches, potentially inspiring…

Artificial Intelligence · Computer Science 2025-01-09 Xuemei Gu , Mario Krenn

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…

We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. Rather than taking…

The proliferation of large language models (LLMs) and their integration into multi-agent systems has paved the way for sophisticated automation in various domains. This paper introduces AutoGenesisAgent, a multi-agent system that…

Multiagent Systems · Computer Science 2024-04-29 Jeremy Harper

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Artificial Intelligence · Computer Science 2026-03-09 Yufan Chen , Ching Ting Leung , Bowen Yu , Jianwei Sun , Yong Huang , Linyan Li , Hao Chen , Hanyu Gao

Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…

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

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here…

Computation and Language · Computer Science 2023-11-01 Markus J. Buehler

The process of scientific discovery relies on an interplay of observations, analysis, and hypothesis generation. Machine learning is increasingly being adopted to address individual aspects of this process. However, it remains an open…

Artificial Intelligence · Computer Science 2026-05-26 Maximilian Nägele , Florian Marquardt

While Large Language Models (LLMs) have demonstrated potential in healthcare, they often struggle with the complex, non-linear reasoning required for accurate clinical diagnosis. Existing methods typically rely on static, linear mappings…

Computation and Language · Computer Science 2026-05-28 Zhuohan Ge , Haoyang Li , Yubo Wang , Nicole Hu , Chen Jason Zhang , Qing Li

Scientific reasoning poses an excessive challenge for even the most advanced Large Language Models (LLMs). To make this task more practical and solvable for LLMs, we introduce a new task setting named tool-augmented scientific reasoning.…

Computation and Language · Computer Science 2024-02-22 Yubo Ma , Zhibin Gou , Junheng Hao , Ruochen Xu , Shuohang Wang , Liangming Pan , Yujiu Yang , Yixin Cao , Aixin Sun , Hany Awadalla , Weizhu Chen