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Agentic AI has significantly extended the capabilities of large language models (LLMs) by enabling complex reasoning and tool use. However, most existing frameworks are tailored to domains such as mathematics, coding, or web automation, and…

Artificial Intelligence · Computer Science 2025-10-15 Md Hasebul Hasan , Mahir Labib Dihan , Tanzima Hashem , Mohammed Eunus Ali , Md Rizwan Parvez

We present an autonomous large language model (LLM) agent for end-to-end, data-driven materials theory development. The model can choose an equation form, generate and run its own code, and test how well the theory matches the data without…

Artificial Intelligence · Computer Science 2026-04-23 Samuel Onimpa Alfred , Veera Sundararaghavan

We formalise and study multi-agent timed models MAPTs (Multi-Agent with timed Periodic Tasks), where each agent is associated to a regular timed schema upon which all possibles actions of the agent rely. MAPTs allow for an accelerated…

Multiagent Systems · Computer Science 2019-11-19 Johan Arcile , Raymond Devillers , Hanna Klaudel

The current bulk materials discovery cycle has several inefficiencies from initial computational predictions through fabrication and analyses. Materials are generally evaluated in a singular fashion, relying largely on human-driven…

Materials Science · Physics 2021-02-12 Olivia F. Dippo , Kevin R. Kaufmann , Kenneth S. Vecchio

Automatic search for Multi-Agent Systems has recently emerged as a key focus in agentic AI research. Several prior approaches have relied on LLM-based free-form search over the code space. In this work, we propose a more structured…

Intelligent agents, such as robots, are increasingly deployed in real-world, human-centric environments. To foster appropriate human trust and meet legal and ethical standards, these agents must be able to explain their behavior. However,…

Machine Learning · Computer Science 2025-08-12 Zhang Xi-Jia , Yue Guo , Shufei Chen , Simon Stepputtis , Matthew Gombolay , Katia Sycara , Joseph Campbell

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

Process simulation is a critical cornerstone of chemical engineering design. Current automated chemical design methodologies focus mainly on various representations of process flow diagrams. However, transforming these diagrams into…

Artificial Intelligence · Computer Science 2026-01-13 Xufei Tian , Wenli Du , Shaoyi Yang , Han Hu , Hui Xin , Shifeng Qu , Ke Ye

Multi-agent large language models (MA-LLMs) are a rapidly growing research area that leverages multiple interacting language agents to tackle complex tasks, outperforming single-agent large language models. This literature review…

Multiagent Systems · Computer Science 2025-06-03 Arne Tillmann

This study investigates an explainable reasoning method for financial decision-making based on knowledge-enhanced large language model agents. To address the limitations of traditional financial decision methods that rely on parameterized…

Computation and Language · Computer Science 2025-12-11 Qingyuan Zhang , Yuxi Wang , Cancan Hua , Yulin Huang , Ning Lyu

Automating operations research (OR) with large language models (LLMs) remains limited by hand-crafted reasoning--execution workflows. Complex OR tasks require adaptive coordination among problem interpretation, mathematical formulation,…

Artificial Intelligence · Computer Science 2026-04-21 Jiahao Huang , Peilan Xu , Xiaoya Nan , Wenjian Luo

Large language models have consistently struggled with complex reasoning tasks, such as mathematical problem-solving. Investigating the internal reasoning mechanisms of these models can help us design better model architectures and training…

Artificial Intelligence · Computer Science 2025-09-10 Zhiwei Wang , Yunji Wang , Zhongwang Zhang , Zhangchen Zhou , Hui Jin , Tianyang Hu , Jiacheng Sun , Zhenguo Li , Yaoyu Zhang , Zhi-Qin John Xu

Large Language Models (LLMs) are transforming artificial intelligence, enabling autonomous agents to perform diverse tasks across various domains. These agents, proficient in human-like text comprehension and generation, have the potential…

Artificial Intelligence · Computer Science 2024-04-10 Saikat Barua

Large language models (LLMs) have recently gained significant attention as a promising approach to accelerate scientific discovery. However, their application in open-ended scientific domains such as biology remains limited, primarily due…

Machine Learning · Computer Science 2026-05-21 Yunhui Jang , Lu Zhu , Jake Fawkes , Alisandra Kaye Denton , Dominique Beaini , Emmanuel Noutahi

Language Models and Vision Language Models have recently demonstrated unprecedented capabilities in terms of understanding human intentions, reasoning, scene understanding, and planning-like behaviour, in text form, among many others. In…

In this work we explore the performance and behavior of reasoning large language models to autonomously optimize atomic layer deposition (ALD) processes. In the ALD process optimization task, an agent built on top of a reasoning LLM has to…

Materials Science · Physics 2026-01-16 Angel Yanguas-Gil

While the complex reasoning capability of Large Language Models (LLMs) has attracted significant attention, single-agent systems often encounter inherent performance ceilings in complex tasks such as code generation. Multi-agent…

Intelligent agents such as robots are increasingly deployed in real-world, safety-critical settings. It is vital that these agents are able to explain the reasoning behind their decisions to human counterparts, however, their behavior is…

Machine Learning · Computer Science 2023-09-20 Xijia Zhang , Yue Guo , Simon Stepputtis , Katia Sycara , Joseph Campbell

Language agents perform complex tasks by using tools to execute each step precisely. However, most existing agents are based on proprietary models or designed to target specific tasks, such as mathematics or multi-hop question answering. We…

Artificial Intelligence · Computer Science 2024-06-11 Joongwon Kim , Bhargavi Paranjape , Tushar Khot , Hannaneh Hajishirzi

Autonomous agents powered by large language models (LLMs) have the potential to significantly enhance human productivity by reasoning, using tools, and executing complex tasks in diverse environments. However, current approaches to…