arXiv:2601.06776cs.AI2026-01AAAI被引 4

用大模型自动把文字描述转为可运行的化工流程模拟,省时90%以上

From Text to Simulation: A Multi-Agent LLM Workflow for Automated Chemical Process Design

  • 四类智能体协同,从文本指令生成流程拓扑与参数配置
  • 仿真收敛率提升31.1%,设计时间减少89.0%
  • 适合制药、石化等需要快速原型设计的行业

过程模拟是化学工程设计的核心。现有自动化方法多聚焦于流程图表示,但将这些图转化为可执行的模拟流程仍需大量手动参数设置,耗时费力。本文提出一种基于大语言模型(LLMs)的多智能体工作流,通过语义理解与仿真软件的迭代交互,实现从文本描述到可计算验证配置的端到端自动化。该方法包含四个专用智能体:任务理解、拓扑生成、参数配置与评估分析,并结合增强型蒙特卡洛树搜索以精准解析语义并稳健生成配置。在大规模流程描述数据集Simona上测试,相比最先进基线,仿真收敛率提升31.1%,设计时间较专家手动方式减少89.0%。本工作展示了AI辅助化工设计的潜力,弥合了概念设计与实际实施之间的鸿沟,适用于制药、石化、食品加工和制造等多个工艺导向领域,提供通用化的自动化设计解决方案。

原文摘要 · Abstract (English)

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 executable simulation flowsheets remains a time-consuming and labor-intensive endeavor, requiring extensive manual parameter configuration within simulation software. In this work, we propose a novel multi-agent workflow that leverages the semantic understanding capabilities of large language models(LLMs) and enables iterative interactions with chemical process simulation software, achieving end-to-end automated simulation from textual process specifications to computationally validated software configurations for design enhancement. Our approach integrates four specialized agents responsible for task understanding, topology generation, parameter configuration, and evaluation analysis, respectively, coupled with Enhanced Monte Carlo Tree Search to accurately interpret semantics and robustly generate configurations. Evaluated on Simona, a large-scale process description dataset, our method achieves a 31.1% improvement in the simulation convergence rate compared to state-of-the-art baselines and reduces the design time by 89. 0% compared to the expert manual design. This work demonstrates the potential of AI-assisted chemical process design, which bridges the gap between conceptual design and practical implementation. Our workflow is applicable to diverse process-oriented industries, including pharmaceuticals, petrochemicals, food processing, and manufacturing, offering a generalizable solution for automated process design.

化工设计多智能体大模型自动化

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