arXiv:2605.20249cs.LGcs.AI2026-05

用大模型自动发现高维贝叶斯优化的核函数,无需依赖观测数据。

Automated Kernel Discovery Towards Understanding High-dimensional Bayesian Optimization

论文配图:Automated Kernel Discovery Towards Understanding High-dimensional Bayesian Optimization
图 1 · 摘自论文原文
  • 大模型先生成数学形式,再转为可执行代码,突破传统组合限制。
  • 在5个高维测试集上平均排名1.2(共17个基线),显著领先。
  • 提出新评估指标LOO-CRPS,避免过拟合,适合高维优化研究者。

高维贝叶斯优化中的高斯过程核函数设计仍依赖人工,现有自动化方法受限于基础核的加减乘除组合,且基于大模型的方法需依赖原始观测,受上下文长度和模式提取困难制约。本文提出「Kernel Discovery」——一种无需条件化观测的LLM驱动进化框架,通过两阶段流程:第一阶段由大模型生成新颖数学形式,第二阶段转化为验证过的可执行代码。引入留一法连续概率评分(LOO-CRPS)作为选择标准,惩罚过拟合核。在五个高维贝叶斯优化基准上,该方法平均排名1.2(共17个基线),优于现有方法。进一步分析发现,某些特定核结构能有效提升高维优化性能。

原文摘要 · Abstract (English)

Gaussian Process (GP) kernels are central to Bayesian optimization (BO), yet designing effective kernels for high-dimensional problems still relies on extensive manual engineering. Existing automated approaches struggle in high dimensions for two bottlenecks: their kernel search space is limited to additions and multiplications of base kernels, and LLM-based approaches require conditioning on raw observations, which becomes infeasible due to context-length limits and the difficulty of extracting meaningful patterns. We introduce \textbf{Kernel Discovery}, a LLM-driven evolutionary framework for high-dimensional BO that searches a broader kernel space beyond predefined composition rules and does not require conditioning on observations. Motivated by the observation that directly prompting an LLM to generate kernel code yields syntactically varied but functionally identical kernels, we adopt a two-stage approach: an LLM first proposes novel mathematical forms, then a second LLM call converts each form into validated, executable code. We also propose a leave-one-out continuous ranked probability score (LOO-CRPS) as a selection criterion that penalizes overfitted kernels. On five high-dimensional BO benchmarks, our method achieves an average rank of \textbf{1.2 out of 17}, outperforming competitive baselines. We further analyze the discovered kernels to identify which kernels lead to improvements in high-dimensional BO.

贝叶斯优化大模型核函数自动化

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