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Autonomous agents driven by Large Language Models (LLMs) offer enormous potential for automation. Early proof of this technology can be found in various demonstrations of agents solving complex tasks, interacting with external systems to…

Molecular dynamics (MD) simulation is a powerful tool for studying biomolecular structural changes, molecular recognition, transmembrane transport, and functional mechanisms. However, its practical bottleneck lies not only in software…

Quantitative Methods · Quantitative Biology 2026-04-22 Zhenyu Ma , Chunyi Yang , Yuyang Song , Jingyi Zhu , Letian Yang , Limei Xu , Min Xiao , Xukai Jiang

We introduce the concept of "Design Agents" for engineering applications, particularly focusing on the automotive design process, while emphasizing that our approach can be readily extended to other engineering and design domains. Our…

Artificial Intelligence · Computer Science 2025-12-04 Mohamed Elrefaie , Janet Qian , Raina Wu , Qian Chen , Angela Dai , Faez Ahmed

In modern engineering practice, human engineers collaborate in specialized teams to design complex products, with each expert completing their respective tasks while communicating and exchanging results and data with one another. While this…

Artificial Intelligence · Computer Science 2025-11-04 Ran Xu , Yupeng Qi , Jingsen Feng , Xu Chu

Recent advances in large language models (LLMs) and multi-agent systems have demonstrated remarkable capabilities in complex problem-solving tasks such as deep research, vibe coding, and mathematical reasoning. However, most existing…

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

Model fusion is a key strategy for robust recognition in unconstrained scenarios, as different models provide complementary strengths. This is especially important for whole-body human recognition, where biometric cues such as face, gait,…

Computer Vision and Pattern Recognition · Computer Science 2026-03-31 Jie Zhu , Xiao Guo , Yiyang Su , Anil Jain , Xiaoming Liu

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…

Merging natural language interfaces with computational fluid dynamics (CFD) workflows presents transformative opportunities for both industry and research. In this study, we introduce OptMetaOpenFOAM - a novel framework that bridges…

Artificial Intelligence · Computer Science 2025-03-04 Yuxuan Chen , Long Zhang , Xu Zhu , Hua Zhou , Zhuyin Ren

Large Language Model (LLM) agents have demonstrated remarkable capabilities in organizing and executing complex tasks, and many such agents are now widely used in various application scenarios. However, developing these agents requires…

Artificial Intelligence · Computer Science 2025-10-01 Chenglin Yu , Yang Yu , Songmiao Wang , Yucheng Wang , Yifan Yang , Jinjia Li , Ming Li , Hongxia Yang

Computational Fluid Dynamics (CFD) is widely used in aerospace, energy, and biology to model fluid flow, heat transfer, and chemical reactions. While Large Language Models (LLMs) have transformed various domains, their application in CFD…

Artificial Intelligence · Computer Science 2025-02-04 Yuxuan Chen , Xu Zhu , Hua Zhou , Zhuyin Ren

This study presents the LLM-Agent-Controller, a multi-agent large language model (LLM) system developed to address a wide range of problems in control engineering (Control Theory). The system integrates a central controller agent with…

Artificial Intelligence · Computer Science 2025-05-27 Rasoul Zahedifar , Sayyed Ali Mirghasemi , Mahdieh Soleymani Baghshah , Alireza Taheri

Combining machine learning (ML) with computational fluid dynamics (CFD) opens many possibilities for improving simulations of technical and natural systems. However, CFD+ML algorithms require exchange of data, synchronization, and…

Machine Learning · Computer Science 2024-06-25 Tomislav Maric , Mohammed Elwardi Fadeli , Alessandro Rigazzi , Andrew Shao , Andre Weiner

We introduce DriveAgent, a novel multi-agent autonomous driving framework that leverages large language model (LLM) reasoning combined with multimodal sensor fusion to enhance situational understanding and decision-making. DriveAgent…

Robotics · Computer Science 2025-05-06 Xinmeng Hou , Wuqi Wang , Long Yang , Hao Lin , Jinglun Feng , Haigen Min , Xiangmo Zhao

Learning computational fluid dynamics (CFD) traditionally relies on computationally intensive simulations of the Navier-Stokes equations. Recently, large language models (LLMs) have shown remarkable pattern recognition and reasoning…

Machine Learning · Computer Science 2024-06-10 Max Zhu , Adrián Bazaga , Pietro Liò

Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…

Computational Engineering, Finance, and Science · Computer Science 2023-12-22 Runze Mao , Yingrui Wang , Min Zhang , Han Li , Jiayang Xu , Xinyu Dong , Yan Zhang , Zhi X. Chen

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with…

Artificial Intelligence · Computer Science 2026-02-09 Lijie Ding , Jan-Michael Carrillo , Changwoo Do

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…

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software,…

Biomolecules · Quantitative Biology 2026-03-03 Qihua Pan , Dong Xu , Qianwei Yang , Jenna Xinyi Yao , Sisi Yuan , Zexuan Zhu , Jianqiang Li , Junkai Ji

Large Language Models (LLMs) have demonstrated strong performance across general NLP tasks, but their utility in automating numerical experiments of complex physical system -- a critical and labor-intensive component -- remains…

Computation and Language · Computer Science 2026-04-28 Nithin Somasekharan , Ling Yue , Yadi Cao , Weichao Li , Patrick Emami , Pochinapeddi Sai Bhargav , Anurag Acharya , Xingyu Xie , Shaowu Pan