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Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Here, we introduce ChemBOMAS: a large language model…

Integrating Large Language Models (LLMs) into autonomous agents marks a significant shift in the research landscape by offering cognitive abilities that are competitive with human planning and reasoning. This paper explores the…

Software Engineering · Computer Science 2025-07-21 Junda He , Christoph Treude , David Lo

Modern engineering increasingly relies on vast datasets generated by experiments and simulations, driving a growing demand for efficient, reliable, and broadly applicable modeling strategies. There is also heightened interest in developing…

Artificial Intelligence · Computer Science 2025-10-03 Yang Liu , Zaid Abulawi , Abhiram Garimidi , Doyeong Lim

Background: The surge in single-cell omics data exposes limitations in traditional, manually defined analysis workflows. AI agents offer a paradigm shift, enabling adaptive planning, executable code generation, traceable decisions, and…

Genomics · Quantitative Biology 2026-03-17 Yang Liu , Lu Zhou , Xiawei Du , Ruikun He , Xuguang Zhang , Rongbo Shen , Yixue Li

Test-time scaling (TTS) enhances the performance of large language models (LLMs) by allocating additional compute resources during inference. However, existing research primarily investigates TTS in single-stage tasks; while many real-world…

Artificial Intelligence · Computer Science 2025-10-23 Fali Wang , Hui Liu , Zhenwei Dai , Jingying Zeng , Zhiwei Zhang , Zongyu Wu , Chen Luo , Zhen Li , Xianfeng Tang , Qi He , Suhang Wang

This study introduces intelligent frameworks that use Large Language Models (LLMs) to improve task scheduling for construction robots. The LLM is fed with key data about the desired task, such as agent action abilities, and the desired end…

Robotics · Computer Science 2026-05-18 Swayamjit Saha , Subhabrata Das , Haonan Duan , Xiao-Yang Liu

We propose LEO-RobotAgent, a general-purpose language-driven intelligent agent framework for robots. Under this framework, LLMs can operate different types of robots to complete unpredictable complex tasks across various scenarios. This…

Robotics · Computer Science 2026-04-16 Lihuang Chen , Xiangyu Luo , Jun Meng

Recent advanced LLM-powered agent systems have exhibited their remarkable capabilities in tackling complex, long-horizon tasks. Nevertheless, they still suffer from inherent limitations in resource efficiency, context management, and…

The rapid advancement of Large Language Models (LLMs) has driven novel applications across diverse domains, with LLM-based agents emerging as a crucial area of exploration. This survey presents a comprehensive analysis of LLM-based agents…

Artificial Intelligence · Computer Science 2025-11-25 Ke Chen , Peiran Wang , Yaoning Yu , Xianyang Zhan , Haohan Wang

Agent-based models (ABMs) have long been employed to explore how individual behaviors aggregate into complex societal phenomena in urban space. Unlike black-box predictive models, ABMs excel at explaining the micro-macro linkages that drive…

Multiagent Systems · Computer Science 2024-10-30 Yuwei Yan , Qingbin Zeng , Zhiheng Zheng , Jingzhe Yuan , Jie Feng , Jun Zhang , Fengli Xu , Yong Li

Large Language Model (LLM) agents represent a promising shift in human-AI interaction, moving beyond passive prompt-response systems to autonomous agents capable of reasoning, planning, and goal-directed action. While LLM agents are…

Computation and Language · Computer Science 2026-02-06 Weiwen Liu , Jiarui Qin , Xu Huang , Xingshan Zeng , Yunjia Xi , Jianghao Lin , Chuhan Wu , Yasheng Wang , Lifeng Shang , Ruiming Tang , Defu Lian , Yong Yu , Weinan Zhang

Current Large Language Model (LLM) agents demonstrate strong reasoning and tool use capabilities, but often lack self-awareness, failing to balance these approaches effectively. This imbalance leads to Tool Overuse, where models…

Artificial Intelligence · Computer Science 2025-05-27 Cheng Qian , Emre Can Acikgoz , Hongru Wang , Xiusi Chen , Avirup Sil , Dilek Hakkani-Tür , Gokhan Tur , Heng Ji

Recent studies have uncovered the potential of Large Language Models (LLMs) in addressing complex sequential decision-making tasks through the provision of high-level instructions. However, LLM-based agents lack specialization in tackling…

Artificial Intelligence · Computer Science 2024-05-28 Zihao Zhou , Bin Hu , Chenyang Zhao , Pu Zhang , Bin Liu

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback…

Machine Learning · Computer Science 2024-05-17 Pingchuan Ma , Tsun-Hsuan Wang , Minghao Guo , Zhiqing Sun , Joshua B. Tenenbaum , Daniela Rus , Chuang Gan , Wojciech Matusik

To accelerate mechanical design and enhance design quality and innovation, we present a Multidisciplinary Design and Optimization (MDO) Agent driven by Large Language Models (LLMs). The agent semi-automates the end-to-end workflow by…

Human-Computer Interaction · Computer Science 2025-11-25 Bingkun Guo , Wentian Li , Xiaojian Liu , Jiaqi Luo , Zibin Yu , Dalong Dong , Shuyou Zhang , Yiming Zhang

Large language models (LLMs) leverage chain-of-thought (CoT) techniques to tackle complex problems, representing a transformative breakthrough in artificial intelligence (AI). However, their reasoning capabilities have primarily been…

Artificial Intelligence · Computer Science 2025-07-23 Shengchao Liu , Hannan Xu , Yan Ai , Huanxin Li , Yoshua Bengio , Harry Guo

Existing LLM-enabled multi-agent frameworks are predominantly limited to digital or simulated environments and confined to narrowly focused knowledge domain, constraining their applicability to complex engineering tasks that require the…

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

This paper introduces Agent-Based Auto Research, a structured multi-agent framework designed to automate, coordinate, and optimize the full lifecycle of scientific research. Leveraging the capabilities of large language models (LLMs) and…

Large language models (LLMs) and vision-language models (VLMs) have the potential to transform biological research by enabling autonomous experimentation. Yet, their application remains constrained by rigid protocol design, limited…

Robotics · Computer Science 2025-07-03 Yibo Qiu , Zan Huang , Zhiyu Wang , Handi Liu , Yiling Qiao , Yifeng Hu , Shu'ang Sun , Hangke Peng , Ronald X Xu , Mingzhai Sun
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