用大模型低成本探索,只在关键区域做实验,提升科研优化效率
LABO: LLM-Accelerated Bayesian Optimization through Broad Exploration and Selective Experimentation

- 大模型负责广域探索,真实实验仅用于高不确定性区域
- 相同实验次数下,优化效果优于现有方法,理论上有后悔值上界保证
- 适合需要高效试错的科学发现场景,如材料设计、药物研发
科学探索中实验成本高且数据稀少,促使研究者将大语言模型(LLMs)作为知识驱动组件引入贝叶斯优化(BO)。然而,现有方法通常直接将LLMs嵌入采样或代理建模流程,未充分挖掘其相比真实实验显著更低的评估成本。为此,我们提出LLM加速贝叶斯优化(LABO)框架,将LLM预测与实验观测统一纳入单一优化循环。LABO采用门控准则动态平衡对LLM预测与实际实验的依赖:利用低成本的LLM评估广泛探索搜索空间,并仅在不确定性高的区域保留昂贵的真实实验。该策略实现了更高效的样本利用。我们提供了理论分析,给出累积后悔值上界,形式化证明了效率提升。在多种科学任务上的实证结果表明,在相同实验预算下,LABO始终优于现有方法。结果表明,LABO为将LLMs融入科学发现流程提供了一种实用且理论坚实的新路径。
原文摘要 · Abstract (English)
The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.
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