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Tool learning is increasingly important for large language models (LLMs) to effectively coordinate and utilize a diverse set of tools in order to solve complex real-world tasks. By selecting and integrating appropriate tools, LLMs extend…

Machine Learning · Computer Science 2026-01-21 Zheng Fang , Wolfgang Mayer , Zeyu Zhang , Jian Wang , Hong-Yu Zhang , Wanli Li , Zaiwen Feng

The control of complex laboratory instrumentation often requires significant programming expertise, creating a barrier for researchers lacking computational skills. This work explores the potential of large language models (LLMs), such as…

Artificial Intelligence · Computer Science 2026-04-07 Yong Xie , Kexin He , Andres Castellanos-Gomez

Large Language Models (LLMs) have shown promising potential in the medical domain, assisting with tasks like clinical note generation and patient communication. However, current LLMs are limited to text-based communication, hindering their…

Computation and Language · Computer Science 2025-06-17 Yusheng Liao , Shuyang Jiang , Yanfeng Wang , Yu Wang

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical…

Artificial Intelligence · Computer Science 2025-05-21 Fan Liu , Zherui Yang , Cancheng Liu , Tianrui Song , Xiaofeng Gao , Hao Liu

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations,…

We introduce SimulBench, a benchmark designed to evaluate large language models (LLMs) across a diverse collection of creative simulation scenarios, such as acting as a Linux terminal or playing text games with users. While these simulation…

Computation and Language · Computer Science 2024-09-13 Qi Jia , Xiang Yue , Tianyu Zheng , Jie Huang , Bill Yuchen Lin

Building precise simulations of the real world and invoking numerical solvers to answer quantitative problems is an essential requirement in engineering and science. We present FEABench, a benchmark to evaluate the ability of large language…

Artificial Intelligence · Computer Science 2025-04-09 Nayantara Mudur , Hao Cui , Subhashini Venugopalan , Paul Raccuglia , Michael P. Brenner , Peter Norgaard

We present a multi-agent system for automation of scientific research tasks, cmbagent (https://github.com/CMBAgents/cmbagent). The system is formed by about 30 Large Language Model (LLM) agents and implements a Planning & Control strategy…

Frontier scientific reasoning is rapidly emerging as a key foundation for advancing AI agents in automated scientific discovery. Deep research agents offer a promising approach to this challenge. These models develop robust problem-solving…

Artificial Intelligence · Computer Science 2026-05-27 Tianshi Zheng , Rui Wang , Xiyun Li , Kelvin Kiu Wai Tam , Newt Nguyen Kim Hue Nam , Wei Fan , Yangqiu Song , Tianqing Fang

Spreadsheets are ubiquitous across the World Wide Web, playing a critical role in enhancing work efficiency across various domains. Large language model (LLM) has been recently attempted for automatic spreadsheet manipulation but has not…

Artificial Intelligence · Computer Science 2025-03-04 Yibin Chen , Yifu Yuan , Zeyu Zhang , Yan Zheng , Jinyi Liu , Fei Ni , Jianye Hao , Hangyu Mao , Fuzheng Zhang

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models.…

Machine Learning · Computer Science 2024-05-29 Siyuan Guo , Cheng Deng , Ying Wen , Hechang Chen , Yi Chang , Jun Wang

Significant advancements have occurred in the application of Large Language Models (LLMs) for social simulations. Despite this, their abilities to perform teaming in task-oriented social events are underexplored. Such capabilities are…

Artificial Intelligence · Computer Science 2025-08-18 Yuan Li , Lichao Sun , Yixuan Zhang

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

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

Scientific texts often convey authority due to their technical language and complex data. However, this complexity can sometimes lead to the spread of misinformation. Non-experts are particularly susceptible to misleading claims based on…

Computation and Language · Computer Science 2025-06-10 Yuji Zhang , Qingyun Wang , Cheng Qian , Jiateng Liu , Chenkai Sun , Denghui Zhang , Tarek Abdelzaher , Chengxiang Zhai , Preslav Nakov , Heng Ji

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) are playing an increasingly important role in scientific research, yet there remains a lack of comprehensive benchmarks to evaluate the breadth and depth of scientific knowledge embedded in these models. To…

Computation and Language · Computer Science 2025-10-08 Kehua Feng , Xinyi Shen , Weijie Wang , Xiang Zhuang , Yuqi Tang , Qiang Zhang , Keyan Ding

Large Language Models (LLMs) excel in traditional natural language processing tasks but struggle with problems that require complex domain-specific calculations or simulations. While equipping LLMs with external tools to build LLM-based…

Software Engineering · Computer Science 2025-06-11 Bohan Lyu , Xin Cong , Heyang Yu , Pan Yang , Yujia Qin , Yining Ye , Yaxi Lu , Zhong Zhang , Yukun Yan , Yankai Lin , Zhiyuan Liu , Maosong Sun

Large language models (LLMs) have exhibited exceptional capabilities in natural language understanding and generation, image recognition, and multimodal tasks, charting a course towards AGI and emerging as a central issue in the global…

Computation and Language · Computer Science 2025-11-20 Guoqiang Liang , Jingqian Gong , Mengxuan Li , Gege Lin , Shuo Zhang

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Materials Science · Physics 2025-12-17 Siyu Liu , Bo Hu , Beilin Ye , Jiamin Xu , David J. Srolovitz , Tongqi Wen