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Large Language Models (LLMs) are rapidly advancing across diverse domains, yet their application in theoretical physics remains inadequate. While current models show competence in mathematical reasoning and code generation, we identify…

Computation and Language · Computer Science 2026-03-13 Sirui Lu , Zhijing Jin , Terry Jingchen Zhang , Pavel Kos , J. Ignacio Cirac , Bernhard Schölkopf

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

Large language models (LLMs) have rapidly advanced and are increasingly capable of tackling complex scientific problems, including those in physics. Despite this progress, current LLMs often fail to emulate the concise, principle-based…

Machine Learning · Computer Science 2025-06-02 Yinggan Xu , Yue Liu , Zhiqiang Gao , Changnan Peng , Di Luo

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…

The substantial data volumes encountered in modern particle physics and other domains of fundamental physics research allow (and require) the use of increasingly complex data analysis tools and workflows. While the use of machine learning…

High Energy Physics - Phenomenology · Physics 2026-02-18 Sascha Diefenbacher , Anna Hallin , Gregor Kasieczka , Michael Krämer , Anne Lauscher , Tim Lukas

Explaining observed phenomena through symbolic, interpretable formulas is a fundamental goal of science. Recently, large language models (LLMs) have emerged as promising tools for symbolic equation discovery, owing to their broad domain…

Artificial Intelligence · Computer Science 2026-02-26 Jianke Yang , Ohm Venkatachalam , Mohammad Kianezhad , Sharvaree Vadgama , Rose Yu

Large language models (LLMs) are catalyzing the development of autonomous AI research agents for scientific and engineering discovery. We present FM Agent, a novel and general-purpose multi-agent framework that leverages a synergistic…

Evaluating the scientific discovery capabilities of large language model based agents, particularly how they cope with varying environmental complexity and utilize prior knowledge, requires specialized benchmarks currently lacking in the…

Machine Learning · Computer Science 2025-10-28 Yimeng Chen , Piotr Piȩkos , Mateusz Ostaszewski , Firas Laakom , Jürgen Schmidhuber

Artificial intelligence (AI) is used in numerous fields of science, yet the initial research questions and targets are still almost always provided by human researchers. AI-generated creative ideas in science are rare and often vague, so…

Artificial Intelligence · Computer Science 2025-11-18 Sören Arlt , Xuemei Gu , Mario Krenn

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

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,…

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research…

Human-Computer Interaction · Computer Science 2025-06-18 Samuel Schmidgall , Yusheng Su , Ze Wang , Ximeng Sun , Jialian Wu , Xiaodong Yu , Jiang Liu , Michael Moor , Zicheng Liu , Emad Barsoum

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…

Recent autonomous LLM agents have demonstrated end-to-end automation of machine-learning research. Real-world physical science is intrinsically harder, requiring deep reasoning bounded by physical truth and, because real systems are too…

Computational Physics · Physics 2026-04-15 Haonan Huang

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

Imagine decision-makers uploading data and, within minutes, receiving clear, actionable insights delivered straight to their fingertips. That is the promise of the AI Data Scientist, an autonomous Agent powered by large language models…

Artificial Intelligence · Computer Science 2025-08-26 Farkhad Akimov , Munachiso Samuel Nwadike , Zangir Iklassov , Martin Takáč

The rapid advancements of AI agents have ignited the long-held ambition of leveraging them to accelerate scientific discovery. Achieving this goal requires a deep understanding of the frontiers of human knowledge. As such, Humanity's Last…

Artificial Intelligence · Computer Science 2025-07-09 Jingyi Chai , Shuo Tang , Rui Ye , Yuwen Du , Xinyu Zhu , Mengcheng Zhou , Yanfeng Wang , Weinan E , Yuzhi Zhang , Linfeng Zhang , Siheng Chen

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

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

The powerful reasoning capabilities of Large Language Models (LLMs) in mathematics and coding, combined with their ability to automate complex tasks through agentic frameworks, present unprecedented opportunities for accelerating scientific…

Artificial Intelligence · Computer Science 2025-05-27 Jiabin Tang , Lianghao Xia , Zhonghang Li , Chao Huang
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