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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

Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…

Materials Science · Physics 2026-05-13 Honghao Chen , Jiangjie Qiu , Yi Shen Tew , Xiaonan Wang

Students benefit from math problems contextualized to their interests. Large language models (LLMs) offer promise for efficient personalization at scale. However, LLM-generated personalized problems may often have problems such as…

Computers and Society · Computer Science 2026-04-08 Fareya Ikram , Nischal Ashok Kumar , Junyang Lu , Hunter McNichols , Candace Walkington , Neil Heffernan , Andrew S. Lan

Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages. Herein, FermiLink, a unified and…

Large Language Models (LLMs) excel at both informal and formal (e.g. Lean 4) mathematical reasoning but still struggle with autoformalisation, the task of transforming informal into formal mathematical statements. Autoformalisation helps…

Computation and Language · Computer Science 2025-10-15 Yupei Li , Philipp Borchert , Gerasimos Lampouras

The evolution of Large Language Models (LLMs) from static instruction-followers to autonomous agents necessitates operating within complex, stateful environments to achieve precise state-transition objectives. However, this paradigm is…

Artificial Intelligence · Computer Science 2026-03-03 Yucheng Zeng , Weipeng Lu , Linyun Liu , Shupeng Li , Zitian Qu , Chenghao Zhu , Shaofei Li , Zhengdong Tan , Mengyue Liu , Haotian Zhao , Zhe Zhou , Jianmin Wu

Large Language Models (LLMs) have been successful in mathematical reasoning tasks such as formal theorem proving when integrated with interactive proof assistants like Lean. Existing approaches involve training or fine-tuning an LLM on a…

Machine Learning · Computer Science 2025-03-07 Adarsh Kumarappan , Mo Tiwari , Peiyang Song , Robert Joseph George , Chaowei Xiao , Anima Anandkumar

Autoformalization serves a crucial role in connecting natural language and formal reasoning. This paper presents MASA, a novel framework for building multi-agent systems for autoformalization driven by Large Language Models (LLMs). MASA…

Computation and Language · Computer Science 2025-10-13 Lan Zhang , Marco Valentino , André Freitas

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

Verifiable formal languages like Lean have profoundly impacted mathematical reasoning, particularly through the use of large language models (LLMs) for automated reasoning. A significant challenge in training LLMs for these formal languages…

Computation and Language · Computer Science 2025-02-28 Guoxiong Gao , Yutong Wang , Jiedong Jiang , Qi Gao , Zihan Qin , Tianyi Xu , Bin Dong

Generalization across Agentic tool-calling environments remains a key unsolved challenge in developing reliable agentic reasoning systems. While large language models (LLMs) demonstrate strong performance on isolated benchmarks, their…

Artificial Intelligence · Computer Science 2025-10-28 Vishvesh Bhat , Omkar Ghugarkar , Julian McAuley

Understanding and reasoning on the large-scale scientific literature is a crucial touchstone for large language model (LLM) based agents. However, existing works are mainly restricted to tool-free tasks within single papers, largely due to…

Artificial Intelligence · Computer Science 2026-02-02 Daoyu Wang , Mingyue Cheng , Shuo Yu , Zirui Liu , Ze Guo , Xin Li , Qi Liu

We present Lean Refactor, a plug-and-play retrieval-augmented agentic framework for multi-objective, controllable, and version-robust refactoring of Lean proofs. LLM-generated proofs are notoriously correct-but-verbose and brittle across…

Logic in Computer Science · Computer Science 2026-05-21 Jialin Lu , Soonho Kong , Rodrigo Stehling , Kaiyu Yang , Zhangyang Wang , Weiran Sun , Wuyang Chen

LLM-based reasoning models have enabled the development of agentic systems that act as co-scientists, assisting in multi-step scientific analysis. However, evaluating these systems is challenging, as it requires realistic, end-to-end…

Machine Learning · Computer Science 2026-02-24 Siba Smarak Panigrahi , Jovana Videnović , Maria Brbić

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

Large language models have demonstrated impressive capabilities across various natural language processing tasks, especially in solving mathematical problems. However, large language models are not good at math theorem proving using formal…

Computation and Language · Computer Science 2025-06-19 Huaiyuan Ying , Zijian Wu , Yihan Geng , Zheng Yuan , Dahua Lin , Kai Chen

Recent advancements in AI agents have demonstrated their growing potential to drive and support scientific discovery. In this work, we introduce MLR-Bench, a comprehensive benchmark for evaluating AI agents on open-ended machine learning…

Machine Learning · Computer Science 2025-10-23 Hui Chen , Miao Xiong , Yujie Lu , Wei Han , Ailin Deng , Yufei He , Jiaying Wu , Yibo Li , Yue Liu , Bryan Hooi

We present Prover Agent, a novel AI agent for automated theorem proving that integrates large language models (LLMs) with a formal proof assistant, Lean. Prover Agent coordinates an informal reasoning LLM, a formal prover model, and…

Artificial Intelligence · Computer Science 2026-02-18 Kaito Baba , Chaoran Liu , Shuhei Kurita , Akiyoshi Sannai

Determining the veracity of atomic claims is an imperative component of many recently proposed fact-checking systems. Many approaches tackle this problem by first retrieving evidence by querying a search engine and then performing…

Computation and Language · Computer Science 2025-06-24 Spencer Hong , Meng Luo , Xinyi Wan

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