用大模型辅助探索,统计模型负责优化,提升黑箱函数求优的可靠性。
LLINBO: Trustworthy LLM-in-the-Loop Bayesian Optimization
- 大模型提供上下文推理生成初始候选点,统计模型主导后续高效搜索。
- 在3D打印实际场景中验证,相比纯大模型方法提升优化稳定性与收敛速度。
- 适合需要可解释性与高可靠性的工业优化任务,如材料设计或工程参数调优。
贝叶斯优化(BO)是一种广泛用于优化昂贵黑箱函数的序列决策工具。近期,大型语言模型(LLMs)在低数据环境下表现出卓越的适应能力,通过利用上下文知识提出高质量查询点,展现出在黑箱优化中的潜力。然而,仅依赖LLMs作为优化代理存在风险:缺乏显式的代理建模和校准的不确定性估计,且其内部机制高度不透明,难以表征或控制探索与利用之间的权衡,最终削弱理论可追溯性和可靠性。为此,我们提出LLINBO:LLM-in-the-Loop BO,一种将LLMs与统计代理专家(如高斯过程(GP))结合的混合框架。核心思想是利用LLMs在早期探索中的上下文推理优势,同时依靠严谨的统计模型指导高效利用。我们引入三种机制实现这种协作,并建立了相应的理论保证。论文最后以3D打印为真实场景进行概念验证。代码可在 https://github.com/UMDataScienceLab/LLM-in-the-Loop-BO 复现。
原文摘要 · Abstract (English)
Bayesian optimization (BO) is a sequential decision-making tool widely used for optimizing expensive black-box functions. Recently, Large Language Models (LLMs) have shown remarkable adaptability in low-data regimes, making them promising tools for black-box optimization by leveraging contextual knowledge to propose high-quality query points. However, relying solely on LLMs as optimization agents introduces risks due to their lack of explicit surrogate modeling and calibrated uncertainty, as well as their inherently opaque internal mechanisms. This structural opacity makes it difficult to characterize or control the exploration-exploitation trade-off, ultimately undermining theoretical tractability and reliability. To address this, we propose LLINBO: LLM-in-the-Loop BO, a hybrid framework for BO that combines LLMs with statistical surrogate experts (e.g., Gaussian Processes (GP)). The core philosophy is to leverage contextual reasoning strengths of LLMs for early exploration, while relying on principled statistical models to guide efficient exploitation. Specifically, we introduce three mechanisms that enable this collaboration and establish their theoretical guarantees. We end the paper with a real-life proof-of-concept in the context of 3D printing. The code to reproduce the results can be found at https://github.com/UMDataScienceLab/LLM-in-the-Loop-BO.
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