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Recent advances in generative AI have accelerated the discovery of novel chemicals and materials. However, scaling these discoveries to industrial production remains a major bottleneck due to the synthesis gap -- the need to develop…

Machine Learning · Computer Science 2025-08-19 Sakhinana Sagar Srinivas , Shivam Gupta , Venkataramana Runkana

Agent Skill framework, now widely and officially supported by major players such as GitHub Copilot, LangChain, and OpenAI, performs especially well with proprietary models by improving context engineering, reducing hallucinations, and…

Artificial Intelligence · Computer Science 2026-02-23 Yangjie Xu , Lujun Li , Lama Sleem , Niccolo Gentile , Yewei Song , Yiqun Wang , Siming Ji , Wenbo Wu , Radu State

Agentic systems, in which diverse agents cooperate to tackle challenging problems, are exploding in popularity in the AI community. However, existing agentic frameworks take a relatively narrow view of agents, apply a centralized model, and…

Multiagent Systems · Computer Science 2026-01-30 Alok Kamatar , J. Gregory Pauloski , Yadu Babuji , Ryan Chard , Mansi Sakarvadia , Daniel Babnigg , Kyle Chard , Ian Foster

In the age of large language models (LLMs), autonomous agents have emerged as a powerful paradigm for achieving general intelligence. These agents dynamically leverage tools, memory, and reasoning capabilities to accomplish user-defined…

Artificial Intelligence · Computer Science 2025-08-05 Chaojia Yu , Zihan Cheng , Hanwen Cui , Yishuo Gao , Zexu Luo , Yijin Wang , Hangbin Zheng , Yong Zhao

The rapid advancement of artificial intelligence, particularly autonomous agentic systems based on Large Language Models (LLMs), presents new opportunities to accelerate drug discovery by improving in-silico modeling and reducing dependence…

Large Language Models (LLMs) have shown promise in automating code generation and software engineering tasks, yet they often struggle with complex, multi-file projects due to context limitations and knowledge gaps. We propose a novel…

Software Engineering · Computer Science 2025-08-13 Muhammad Haseeb

The field of Artificial Intelligence is undergoing a transition from Generative AI -- probabilistic generation of text and images -- to Agentic AI, in which autonomous systems execute actions within external environments on behalf of users.…

Artificial Intelligence · Computer Science 2026-03-02 Sheng Cao , Zhao Chang , Chang Li , Hannan Li , Liyao Fu , Ji Tang

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up…

Machine Learning · Computer Science 2025-06-09 Patara Trirat , Wonyong Jeong , Sung Ju Hwang

The transition from monolithic large language models (LLMs) to modular, skill-equipped agents represents a fundamental architectural shift in artificial intelligence deployment. While general-purpose models demonstrate remarkable breadth in…

Artificial Intelligence · Computer Science 2026-03-18 Shuzhen Bi , Mengsong Wu , Hao Hao , Keqian Li , Wentao Liu , Siyu Song , Hongbo Zhao , Aimin Zhou

Traditional control system design, reliant on expert knowledge and precise models, struggles with complex, nonlinear, or uncertain dynamics. This paper introduces AgenticControl, a novel multi-agent framework that automates controller…

Systems and Control · Electrical Eng. & Systems 2025-06-25 Mohammad Narimani , Seyyed Ali Emami

Finite element (FE) analysis guides the design and verification of nearly all manufactured objects. It is at the core of computational engineering, enabling simulation of complex physical systems, from fluids and solids to multiphysics…

Computational Engineering, Finance, and Science · Computer Science 2026-04-15 Rushikesh Deotale , Adithya Srinivasan , Yuan Tian , Tianyi Zhang , Pavlos Vlachos , Hector Gomez

Designing realistic and adaptive networked threat scenarios remains a core challenge in cybersecurity research and training, still requiring substantial manual effort. While large language models (LLMs) show promise for automated synthesis,…

Cryptography and Security · Computer Science 2025-10-30 Ana M. Rodriguez , Jaime Acosta , Anantaa Kotal , Aritran Piplai

Building and deploying machine learning solutions in healthcare remains expensive and labor-intensive due to fragmented preprocessing workflows, model compatibility issues, and stringent data privacy constraints. In this work, we introduce…

Artificial Intelligence · Computer Science 2025-07-25 Soorya Ram Shimgekar , Shayan Vassef , Abhay Goyal , Navin Kumar , Koustuv Saha

Agentic AI prototypes are being deployed across domains with increasing speed, yet no methodology for their structured design, governance, and prospective evaluation has been established. Existing AI documentation practices and guidelines…

Software Engineering · Computer Science 2026-03-02 Sebastian Lobentanzer

Software development is a complex, multi-phase process traditionally requiring collaboration among individuals with diverse expertise. We propose AgentMesh, a Python-based framework that uses multiple cooperating LLM-powered agents to…

Software Engineering · Computer Science 2025-07-29 Sourena Khanzadeh

This paper introduces a methodology based on agentic workflows for economic research that leverages Large Language Models (LLMs) and multimodal AI to enhance research efficiency and reproducibility. Our approach features autonomous and…

General Economics · Economics 2025-04-15 Herbert Dawid , Philipp Harting , Hankui Wang , Zhongli Wang , Jiachen Yi

Tool use has turned large language models (LLMs) into powerful agents that can perform complex multi-step tasks by dynamically utilising external software components. However, these tools must be implemented in advance by human developers,…

Computation and Language · Computer Science 2025-06-02 Georg Wölflein , Dyke Ferber , Daniel Truhn , Ognjen Arandjelović , Jakob Nikolas Kather

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…

We demonstrate that large language model (LLM) agents can autonomously perform tensor network simulations of quantum many-body systems, achieving approximately 90% success rate across representative benchmark tasks. Tensor network methods…

Quantum Physics · Physics 2026-01-16 Weitang Li , Jiajun Ren , Lixue Cheng , Cunxi Gong

The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…

Materials Science · Physics 2026-04-08 Fengxu Yang , Jack D. Evans