用大模型自动设计高斯过程核函数,让贝叶斯优化更快更准。
Adaptive Kernel Design for Bayesian Optimization Is a Piece of CAKE with LLMs
- 用大模型作为交叉与变异算子,动态生成适配数据的核函数。
- 在超参优化、控制器调优等任务中,性能超越多个经典基线。
- 适合需要高效搜索的工业级优化场景,如芯片设计与自动化调参。
贝叶斯优化(BO)的效率高度依赖高斯过程(GP)核函数的选择,其在有限评估预算下需平衡探索与利用。传统方法常采用固定或启发式核选择策略,当核函数不匹配目标函数时,易导致收敛慢或解次优。为此,我们提出上下文感知的核进化方法CAKE,利用大语言模型(LLMs)作为交叉与变异算子,在优化过程中自适应生成并优化GP核函数。为进一步提升效能,提出基于贝叶斯信息准则(BIC)与期望改进权衡的核排名机制BAKER,动态选择最优核。大量实验表明,所提方法在真实任务中——包括超参数优化、控制器调优及光子芯片设计——均显著优于现有基线。代码已公开于https://github.com/richardcsuwandi/cake。
原文摘要 · Abstract (English)
The efficiency of Bayesian optimization (BO) relies heavily on the choice of the Gaussian process (GP) kernel, which plays a central role in balancing exploration and exploitation under limited evaluation budgets. Traditional BO methods often rely on fixed or heuristic kernel selection strategies, which can result in slow convergence or suboptimal solutions when the chosen kernel is poorly suited to the underlying objective function. To address this limitation, we propose a freshly-baked Context-Aware Kernel Evolution (CAKE) to enhance BO with large language models (LLMs). Concretely, CAKE leverages LLMs as the crossover and mutation operators to adaptively generate and refine GP kernels based on the observed data throughout the optimization process. To maximize the power of CAKE, we further propose BIC-Acquisition Kernel Ranking (BAKER) to select the most effective kernel through balancing the model fit measured by the Bayesian information criterion (BIC) with the expected improvement at each iteration of BO. Extensive experiments demonstrate that our fresh CAKE-based BO method consistently outperforms established baselines across a range of real-world tasks, including hyperparameter optimization, controller tuning, and photonic chip design. Our code is publicly available at https://github.com/richardcsuwandi/cake.
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