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Without writing a single line of code by a human, an example Monte Carlo simulation based application for stochastic dependence modeling with copulas is developed using a state-of-the-art large language model (LLM) fine-tuned for…

Computation and Language · Computer Science 2023-04-03 Jan Górecki

Molecular dynamics (MD) simulations are essential for understanding biomolecular systems but remain challenging to automate. Recent advances in large language models (LLM) have demonstrated success in automating complex scientific tasks…

Artificial Intelligence · Computer Science 2025-02-14 Quintina Campbell , Sam Cox , Jorge Medina , Brittany Watterson , Andrew D. White

Large language models (LLMs) have demonstrated remarkable potential in solving complex tasks across diverse domains, typically by employing agentic workflows that follow detailed instructions and operational sequences. However, constructing…

With the rapid advancements in Large Language Models (LLMs), an increasing number of studies have leveraged LLMs as the cognitive core of agents to address complex task decision-making challenges. Specially, recent research has demonstrated…

Multiagent Systems · Computer Science 2025-03-13 Di Zhao , Longhui Ma , Siwei Wang , Miao Wang , Zhao Lv

Recently, the integration of advanced simulation technologies with artificial intelligence (AI) is revolutionizing science and engineering research. ChronoLlama introduces a novel framework that customizes the open-source LLMs, specifically…

Software Engineering · Computer Science 2025-01-09 Jingquan Wang , Harry Zhang , Khailanii Slaton , Shu Wang , Radu Serban , Jinlong Wu , Dan Negrut

We present MadFlow, a first general multi-purpose framework for Monte Carlo (MC) event simulation of particle physics processes designed to take full advantage of hardware accelerators, in particular, graphics processing units (GPUs). The…

Computational Physics · Physics 2021-08-18 Stefano Carrazza , Juan Cruz-Martinez , Marco Rossi , Marco Zaro

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

Large Language Models (LLMs) have emerged as a transformative AI paradigm, profoundly influencing daily life through their exceptional language understanding and contextual generation capabilities. Despite their remarkable performance, LLMs…

Artificial Intelligence · Computer Science 2024-12-10 Yedi Zhang , Yufan Cai , Xinyue Zuo , Xiaokun Luan , Kailong Wang , Zhe Hou , Yifan Zhang , Zhiyuan Wei , Meng Sun , Jun Sun , Jing Sun , Jin Song Dong

Modern process simulators enable detailed process design, simulation, and optimization; however, constructing and interpreting simulations is time-consuming and requires expert knowledge. This limits early exploration by inexperienced…

Chemical Physics · Physics 2026-05-22 Jingkang Liang , Niklas Groll , Gürkan Sin

This contribution is concerned with the following issue: can pretrained large language models (LLMs) be refined and customized to the point where they become virtual assistants helping experts with the effective use of a simulation tool? In…

Artificial Intelligence · Computer Science 2025-08-20 Jingquan Wang , Andrew Negrut , Harry Zhang , Khailanii Slaton , Shu Wang , Radu Serban , Jinlong Wu , Dan Negrut

Reinforcement learning (RL) has demonstrated its capability in solving various tasks but is notorious for its low sample efficiency. In this paper, we propose RLingua, a framework that can leverage the internal knowledge of large language…

Robotics · Computer Science 2024-03-20 Liangliang Chen , Yutian Lei , Shiyu Jin , Ying Zhang , Liangjun Zhang

We propose a human in the loop approach for black-box testing of Functional Mock-up Units (FMUs) using Large Language Models (LLMs). The goal is to reduce the manual effort in defining test scenarios for dynamic simulation models and to…

Software Engineering · Computer Science 2026-04-29 Abdullah Mughees , Gaadha Sudheerbabu , Tanwir Ahmad , Dragos Truscan , Mikael Manngård , Kristian Klemets

Simulations, although powerful in accurately replicating real-world systems, often remain inaccessible to non-technical users due to their complexity. Conversely, large language models (LLMs) provide intuitive, language-based interactions…

Computation and Language · Computer Science 2025-05-22 Jacob Kleiman , Kevin Frank , Joseph Voyles , Sindy Campagna

Clinical trials are critical for advancing medical treatments but remain prohibitively expensive and time-consuming. Accurate prediction of clinical trial outcomes can significantly reduce research and development costs and accelerate drug…

Machine Learning · Computer Science 2025-06-06 Fengze Liu , Haoyu Wang , Joonhyuk Cho , Dan Roth , Andrew W. Lo

Large language models (LLMs) have demonstrated an impressive ability to role-play humans and replicate complex social dynamics. While large-scale social simulations are gaining increasing attention, they still face significant challenges,…

Computation and Language · Computer Science 2025-05-13 Xinyi Mou , Chen Qian , Wei Liu , Xuanjing Huang , Zhongyu Wei

The recent development of large language models (LLMs) with multi-billion parameters, coupled with the creation of user-friendly application programming interfaces (APIs), has paved the way for automatically generating and executing code in…

Artificial Intelligence · Computer Science 2023-12-14 Alejandro Duque , Abdullah Syed , Kastan V. Day , Matthew J. Berry , Daniel S. Katz , Volodymyr V. Kindratenko

Large Language Model (LLM) based agents have demonstrated proficiency in multi-step interactions with graphical user interfaces (GUIs). While most research focuses on improving single-task performance, practical scenarios often involve…

Artificial Intelligence · Computer Science 2026-05-21 Minghao Chen , Xinyi Hu , Zhou Yu , Yufei Yin

Data science tasks involving tabular data present complex challenges that require sophisticated problem-solving approaches. We propose AutoKaggle, a powerful and user-centric framework that assists data scientists in completing daily data…

In this proceedings we present MadFlow, a new framework for the automation of Monte Carlo (MC) simulation on graphics processing units (GPU) for particle physics processes. In order to automate MC simulation for a generic number of…

Computational Physics · Physics 2021-09-08 Stefano Carrazza , Juan Cruz-Martinez , Marco Rossi , Marco Zaro

Large Language Models (LLMs) have emerged as a promising alternative to traditional static program analysis methods, such as symbolic execution, offering the ability to reason over code directly without relying on theorem provers or SMT…

Programming Languages · Computer Science 2025-09-22 Yihe Li , Ruijie Meng , Gregory J. Duck
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