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Abstract - Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery
Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration and exploitation, often exhibits slow cold-start performance and poor scalability in high-dimensional settings, limiting its applicability in real-world scientific problems. To overcome these challenges, we propose LLM-Guided Bayesian Optimization (LGBO), the first LLM preference-guided BO framework that continuously integrates the semantic reasoning of large language models (LLMs) into the optimization loop. Unlike prior works that use LLMs only for warm-start initialization or candidate generation, LGBO introduces a region-lifted preference mechanism that embeds LLM-driven preferences into every iteration, shifting the surrogate mean in a stable and controllable way. Theoretically, we prove that LGBO does not perform significantly worse than standard BO in the worst case, while achieving significantly faster convergence when preferences align with the objective. Empirically, LGBO consistently outperforms existing methods across diverse dry benchmarks in physics, chemistry, biology, and materials science. Most notably, in a new wet-lab optimization of Fe-Cr battery electrolytes, LGBO attains \textbf{90\% of the best observed value within 6 iterations}, whereas standard BO and existing LLM-augmented baselines require more than 10. Together, these results suggest that LGBO offers a promising direction for integrating LLMs into scientific optimization workflows.
释放LLM在贝叶斯优化中的潜力:面向科学发现的偏好引导框架 /
Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery
1️⃣ 一句话总结
本文提出了一种名为LGBO的新框架,它让大语言模型像一位“智能顾问”一样,在每个优化步骤中注入偏好信息,从而显著加速贝叶斯优化在物理、化学、材料等科学领域的实验设计,例如在电池电解液实验中仅用6次迭代就达到了传统方法10次以上才能取得的最佳效果。