arXiv:2608.00316cs.LGstat.ML2026-08

让大模型当主控,用自然语言优化复杂问题,还能动态调整策略。

Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch

论文配图:Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch
图 1 · 摘自论文原文
  • 大模型主导优化流程,后台提供不确定性感知支持。
  • 在真实和合成任务中优于现有方法,且能利用自然语言提升性能。
  • 适合需要动态调整目标或约束的复杂优化场景。

贝叶斯优化(BO)依赖于基于通用统计先验的不确定性感知搜索,实现高效采样。虽然更丰富的领域先验理论上可提升效果,但通过定制核函数或问题结构编码这些先验非常困难,实践中很少应用。大语言模型(LLM)可通过自然语言、代码和文档直接提供非正式先验,绕过这一难题。然而,现有基于LLM的BO方法要么将LLM固定为单一角色(如代理、采集函数代理或配置接口),要么赋予其全权控制,牺牲了贝叶斯优化的系统性探索能力。本文提出“代理式贝叶斯优化”:一个由LLM代理作为核心决策者,后端提供不确定性感知优化基础的范式。该代理负责配置问题、查询后端、选择并执行评估,并可在运行中通过收紧边界、切换采集函数、提出针对性评估或根据新指令/观测证据重构问题来动态调整策略。我们实现了Sara——一个增强型自研究代理,与lenz(基于BoTorch的模块化后端)协同工作,代理可通过结构化接口查看和修改后端。在合成与真实世界基准测试中,Sara在无先验知识下保持了顶尖BO的可靠性,超越其他基于LLM的基线,并利用自然语言先验实现了对标准BO的改进。进一步验证表明,在动态环境中,Sara能实时重构整个优化问题,这是传统BO此前无法实现的能力。

原文摘要 · Abstract (English)

Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors. Richer domain priors can improve BO in principle, but encoding them through tailored kernels or problem structure is difficult and rarely done in practice. LLMs can help sidestep this difficulty by making informal priors from natural language, code, and documentation directly available to the optimizer. However, existing LLM-based BO methods either insert the LLM into a fixed role (surrogate, acquisition proxy, or configuration interface) or hand it broad control, sacrificing the systematic exploration that makes BO reliable. We introduce agentic Bayesian optimization: a paradigm in which an LLM agent is the central decision maker in the BO loop while a Bayesian backend provides the uncertainty-aware optimization substrate. The agent configures the problem, queries the backend, selects and commits evaluations, and can revise the optimization strategy during the run by tightening bounds, switching acquisition functions, proposing targeted evaluations, or even reframing the problem following new instructions or observed evidence. We instantiate this idea in Sara, a surrogate-augmented autoresearch agent, and lenz, a modular BoTorch-based backend that the agent can inspect and modify through a structured interface. Across synthetic and real-world benchmarks, Sara preserves the reliability of state-of-the-art BO without prior knowledge, outperforms LLM-based baselines, and uses natural-language priors to improve beyond standard BO. We further demonstrate the practical value of agentic BO in dynamic settings, where Sara reconfigures the full optimization problem on the fly as requirements change, a capability not previously available in standard BO.

贝叶斯优化大模型代理动态优化自然语言

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