The potential and challenges of large language model agent systems in chemical process simulation: from automated modeling to intelligent design

IF 4.5 3区 工程技术 Q2 ENGINEERING, CHEMICAL
Wenli Du, Shaoyi Yang
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引用次数: 0

Abstract

Large language model-based agent systems are emerging as transformative technologies in chemical process simulation, enhancing efficiency, accuracy, and decision-making. By automating data analysis across structured and unstructured sources—including process parameters, experimental results, simulation data, and textual specifications—these systems address longstanding challenges such as manual parameter tuning, subjective expert reliance, and the gap between theoretical models and industrial application. This paper reviews the key barriers to broader adoption of large language model-based agent systems, including unstable software interfaces, limited dynamic modeling accuracy, and difficulties in multimodal data integration, which hinder scalable deployment. We then survey recent progress in domain-specific foundation models, model interpretability techniques, and industrial-grade validation platforms. Building on these insights, we propose a technical framework centered on three pillars: multimodal task perception, autonomous planning, and knowledge-driven iterative optimization. This framework supports adaptive reasoning and robust execution in complex simulation environments. Finally, we outline a next-generation intelligent paradigm where natural language-driven agent workflows unify high-level strategic intent with automated task execution. The paper concludes by identifying future research directions to enhance robustness, adaptability, and safety, paving the way for practical integration of large language model based agent systems into industrial-scale chemical process simulation.

大语言模型智能体系统在化工过程仿真中的潜力与挑战:从自动化建模到智能设计
基于大型语言模型的智能体系统正在成为化学过程模拟的变革性技术,提高了效率、准确性和决策能力。通过跨结构化和非结构化来源(包括过程参数、实验结果、仿真数据和文本规范)的自动化数据分析,这些系统解决了长期存在的挑战,例如手动参数调整、主观专家依赖以及理论模型与工业应用之间的差距。本文回顾了广泛采用基于大型语言模型的智能体系统的主要障碍,包括不稳定的软件接口,有限的动态建模精度,以及阻碍可扩展部署的多模态数据集成的困难。然后,我们调查了领域特定基础模型、模型可解释性技术和工业级验证平台的最新进展。基于这些见解,我们提出了一个以三个支柱为中心的技术框架:多模态任务感知、自主规划和知识驱动的迭代优化。该框架支持复杂仿真环境中的自适应推理和鲁棒执行。最后,我们概述了下一代智能范例,其中自然语言驱动的代理工作流将高级战略意图与自动任务执行统一起来。最后,本文确定了未来的研究方向,以增强鲁棒性、适应性和安全性,为将基于大型语言模型的智能体系统实际集成到工业规模的化学过程模拟中铺平道路。
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来源期刊
CiteScore
7.60
自引率
6.70%
发文量
868
审稿时长
1 months
期刊介绍: Frontiers of Chemical Science and Engineering presents the latest developments in chemical science and engineering, emphasizing emerging and multidisciplinary fields and international trends in research and development. The journal promotes communication and exchange between scientists all over the world. The contents include original reviews, research papers and short communications. Coverage includes catalysis and reaction engineering, clean energy, functional material, nanotechnology and nanoscience, biomaterials and biotechnology, particle technology and multiphase processing, separation science and technology, sustainable technologies and green processing.
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