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We present a solver-agnostic framework in which coordinated large language model (LLM) agents autonomously execute the complete computational mechanics workflow, from perceptual data of an engineering component through geometry extraction,…

Computational Engineering, Finance, and Science · Computer Science 2026-04-14 Daniel N. Wilke

This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data.…

Chemical Physics · Physics 2026-02-24 Wei Yang , Zihao Liu , Tao Tan , Xiao Hu , Hong Xie , Lulu Li Xin Li , Jianyu Han , Defu Lian , Mao Ye

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Computer Vision and Pattern Recognition · Computer Science 2025-05-20 Yaotian Yang , Yiwen Tang , Yizhe Chen , Xiao Chen , Jiangjie Qiu , Hao Xiong , Haoyu Yin , Zhiyao Luo , Yifei Zhang , Sijia Tao , Wentao Li , Qinghua Zhang , Yuqiang Li , Wanli Ouyang , Bin Zhao , Xiaonan Wang , Fei Wei

Agentic AI systems integrating large language models (LLMs) with reasoning and tooluse capabilities are transforming various domains - in particular, software development. In contrast, their application in chemical process flowsheet…

Artificial Intelligence · Computer Science 2026-03-16 Pascal Schäfer , Lukas J. Krinke , Martin Wlotzka , Norbert Asprion

Sequential recommender systems (SRS) have gained increasing popularity due to their remarkable proficiency in capturing dynamic user preferences. In the current setup of SRS, a common configuration is to uniformly consider each historical…

Information Retrieval · Computer Science 2025-06-03 Hao Zhang , Mingyue Cheng , Zhiding Liu , Junzhe Jiang

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

Using LLMs (Large Language Models) in conjunction with external documents has made RAG (Retrieval-Augmented Generation) an essential technology. Numerous techniques and modules for RAG are being researched, but their performance can vary…

Computation and Language · Computer Science 2024-10-29 Dongkyu Kim , Byoungwook Kim , Donggeon Han , Matouš Eibich

Large language models (LLMs) are increasingly deployed as agents, expected to decompose goals, invoke tools, and verify results in dynamic environments. Realizing these capabilities requires access to agentic data-structured interaction…

Artificial Intelligence · Computer Science 2025-10-22 Abhigya Verma , Seganrasan Subramanian , Nandhakumar Kandasamy , Naman Gupta

Recent advancements in Large Language Models (LLMs) have shown significant progress in understanding complex natural language. One important application of LLM is LLM-based AI Agent, which leverages the ability of LLM as well as external…

Computation and Language · Computer Science 2024-07-19 Zelong Li , Shuyuan Xu , Kai Mei , Wenyue Hua , Balaji Rama , Om Raheja , Hao Wang , He Zhu , Yongfeng Zhang

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

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

Computer-Aided Design (CAD) models are defined by their construction history: a parametric recipe that encodes design intent. However, existing large-scale 3D datasets predominantly consist of boundary representations (B-Reps) or meshes,…

Computer Vision and Pattern Recognition · Computer Science 2026-04-28 Mohammadmehdi Ataei , Farzaneh Askari , Kamal Rahimi Malekshan , Pradeep Kumar Jayaraman

Extracting alphanumeric data from form-like documents such as invoices, purchase orders, bills, and financial documents is often performed via vision (OCR) and learning algorithms or monolithic pipelines with limited potential for systemic…

Information Retrieval · Computer Science 2025-05-21 Ayesha Amjad , Saurav Sthapit , Tahir Qasim Syed

Parameter extraction for industry-standard device models like ASM-HEMT is crucial in circuit design workflows. However, many manufacturers do not provide such models, leaving users to build them using only datasheets. Unfortunately,…

Hardware Architecture · Computer Science 2025-07-30 Yuang Peng , Jiarui Zhong , Yang Zhang , Hong Cai Chen

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

Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

Knowing the precise format of a program's input is a necessary prerequisite for systematic testing. Given a program and a small set of sample inputs, we (1) track the data flow of inputs to aggregate input fragments that share the same data…

Programming Languages · Computer Science 2017-08-30 Matthias Höschele , Alexander Kampmann , Andreas Zeller

The advancement of data-driven materials science is currently constrained by a fundamental bottleneck: the vast majority of historical experimental data remains locked within the unstructured text and rasterized figures of legacy scientific…

Databases · Computer Science 2026-02-04 Yue Wu , Tianhao Su , Shunbo Hu , Deng Pan

Structural drawings are widely used in many fields, e.g., mechanical engineering, civil engineering, etc. In civil engineering, structural drawings serve as the main communication tool between architects, engineers, and builders to avoid…

Machine Learning · Computer Science 2025-07-29 Xin Zhang , Lissette Iturburu , Juan Nicolas Villamizar , Xiaoyu Liu , Manuel Salmeron , Shirley J. Dyke , Julio Ramirez

Training trustworthy agentic LLMs requires data that shows the grounded reasoning process, not just the final answer. Existing datasets fall short: question-answering data is outcome-only, chain-of-thought data is not tied to specific…

Information Retrieval · Computer Science 2026-04-30 Saber Zerhoudi , Michael Granitzer , Jelena Mitrovic
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