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The rise of powerful large language models (LLMs) has spurred a new trend in building LLM-based autonomous agents for solving complex tasks, especially multi-agent systems. Despite the remarkable progress, we notice that existing works are…

Artificial Intelligence · Computer Science 2025-03-11 Siyu Yuan , Kaitao Song , Jiangjie Chen , Xu Tan , Dongsheng Li , Deqing Yang

Quantum computing education faces significant challenges due to its complexity and the limitations of current tools; this paper introduces a novel Intelligent Teaching Assistant for quantum computing education and details its evolutionary…

Computers and Society · Computer Science 2025-04-29 Iizalaarab Elhaimeur , Nikos Chrisochoides

Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of…

This study proposes the design and implementation of a multimodal LLM-based Multi-Agent System (MAS) leveraging a No-Code platform to address the practical constraints and significant entry barriers associated with AI adoption in…

Artificial Intelligence · Computer Science 2025-04-17 Cheonsu Jeong

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

Biomolecules · Quantitative Biology 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

The Finite Element Method (FEM) is widely used in engineering and scientific computing, but its pre-processing, solver configuration, and post-processing stages are often time-consuming and require specialized knowledge. This paper proposes…

Machine Learning · Computer Science 2025-10-15 Tao Zhang , Zhenhai Liu , Yong Xin , Yongjun Jiao

Evaluation insights are limited by the availability of high-quality benchmarks. As models evolve, there is a need to create benchmarks that can measure progress on new and complex generative capabilities. However, manually creating new…

Machine Learning · Computer Science 2025-10-08 Natasha Butt , Varun Chandrasekaran , Neel Joshi , Besmira Nushi , Vidhisha Balachandran

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is…

Artificial Intelligence · Computer Science 2025-09-30 Shuxiang Cao , Zijian Zhang , Mohammed Alghadeer , Simone D Fasciati , Michele Piscitelli , Mustafa Bakr , Peter Leek , Alán Aspuru-Guzik

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

We introduce a novel large language model (LLM)-driven agent framework, which iteratively refines queries and filters contextual evidence by leveraging dynamically evolving knowledge. A defining feature of the system is its decoupling of…

Artificial Intelligence · Computer Science 2025-04-02 Seyoung Song

Large Language Models (LLMs) have demonstrated remarkable capabilities in solving various tasks, yet they often struggle with comprehensively addressing complex and vague problems. Existing approaches, including multi-agent LLM systems,…

Multiagent Systems · Computer Science 2024-07-11 Sumedh Rasal , E. J. Hauer

The integration of experimental technologies with large language models (LLMs) is transforming scientific research. It positions AI as a versatile research assistant rather than a mere problem-solving tool. In the field of power systems,…

Computation and Language · Computer Science 2025-05-20 Mengshuo Jia , Zeyu Cui , Gabriela Hug

Large language models (LLMs) promise transformative change to fields as diverse as medical diagnosis, legal services, and software development. One reason for such an impact is LLMs' ability to make highly technical endeavors more…

Quantum Physics · Physics 2025-06-24 Elena R. Henderson , Jessie M. Henderson , Joshua Ange , Mitchell A. Thornton

LLM agents have recently emerged as a powerful paradigm for solving complex tasks through planning, tool use, memory retrieval, and multi-step interaction. However, these agentic workflows often introduce substantial input-side overhead,…

Computation and Language · Computer Science 2026-05-21 Haiquan Lu , Zigeng Chen , Gongfan Fang , Xinyin Ma , Xinchao Wang

Large language models(LLMs) are now used to power complex multi-turn agentic workflows. Existing systems run agentic inference by loosely assembling isolated components: an LLM inference engine (e.g., vLLM) and a tool orchestrator (e.g.,…

Operating Systems · Computer Science 2026-03-12 Hao Kang , Ziyang Li , Xinyu Yang , Weili Xu , Yinfang Chen , Junxiong Wang , Beidi Chen , Tushar Krishna , Chenfeng Xu , Simran Arora

We introduce SasAgent, a multi-agent AI system powered by large language models (LLMs) that automates small-angle scattering (SAS) data analysis by leveraging tools from the SasView software and enables user interaction via text input.…

Artificial Intelligence · Computer Science 2025-09-09 Lijie Ding , Changwoo Do

Recent advancements in Large Language Models (LLMs) and related technologies such as Retrieval-Augmented Generation (RAG) and Diagram of Thought (DoT) have enabled the creation of autonomous intelligent systems capable of performing cluster…

Artificial Intelligence · Computer Science 2024-11-11 Honghao Shi , Longkai Cheng , Wenli Wu , Yuhang Wang , Xuan Liu , Shaokai Nie , Weixv Wang , Xuebin Min , Chunlei Men , Yonghua Lin

Teachers' mathematical content knowledge (CK) is of vital importance and need in teacher professional development (PD) programs. Computer-aided asynchronous PD systems are the most recent proposed PD techniques, which aim to help teachers…

Artificial Intelligence · Computer Science 2024-09-06 Kaiqi Yang , Yucheng Chu , Taylor Darwin , Ahreum Han , Hang Li , Hongzhi Wen , Yasemin Copur-Gencturk , Jiliang Tang , Hui Liu

Genomic question answering often requires complex reasoning and integration across diverse biomedical sources. GeneGPT addressed this challenge by combining domain-specific APIs with OpenAI's code-davinci-002 large language model to enable…

Artificial Intelligence · Computer Science 2025-11-20 Haodong Chen , Guido Zuccon , Teerapong Leelanupab

Large language models (LLMs) have transformed numerous AI applications. On-device LLM is becoming increasingly important: running LLMs locally on edge devices can reduce the cloud computing cost and protect users' privacy. However, the…

Computation and Language · Computer Science 2026-04-28 Ji Lin , Jiaming Tang , Haotian Tang , Shang Yang , Wei-Ming Chen , Wei-Chen Wang , Guangxuan Xiao , Xingyu Dang , Chuang Gan , Song Han