arXiv:2604.07416cs.LGcond-mat.mtrl-sci2026-04

解决自然科学研究中混合变量优化难题,实现高效自动实验设计。

Bayesian Optimization for Mixed-Variable Problems in the Natural Sciences

论文配图:Bayesian Optimization for Mixed-Variable Problems in the Natural Sciences
图 1 · 摘自论文原文
  • 提出改进的随机重参数化方法,支持非等距离散变量的梯度优化
  • 在真实科学任务中验证,可有效处理高度不连续的离散目标函数
  • 适合噪声大、数据少的自动化实验室环境,提升实验效率

在自然科学研究中,对昂贵的黑箱目标函数进行混合变量空间优化是常见挑战。贝叶斯优化(BO)通过概率代理模型和采集函数实现样本高效优化,但在混合或高基数离散空间中效果下降,因缺乏梯度且采集函数优化计算量大。本文将Daulton等人提出的概率重参数化(PR)方法推广至非等距离散变量,使高斯过程(GP)代理模型在全混合变量设置下可进行梯度优化。基于真实科学优化任务,我们在合成与实验目标上系统评估,优化了核函数形式,并验证了该方法的鲁棒性。此外,结合改进的BO流程,该方法能高效优化高度不连续、离散的目标景观。本工作建立了一个实用的贝叶斯优化框架,适用于自然科学研究中的完全混合变量优化问题,尤其适合噪声、离散化和数据有限的自主实验场景。

原文摘要 · Abstract (English)

Optimizing expensive black-box objectives over mixed search spaces is a common challenge across the natural sciences. Bayesian optimization (BO) offers sample-efficient strategies through probabilistic surrogate models and acquisition functions. However, its effectiveness diminishes in mixed or high-cardinality discrete spaces, where gradients are unavailable and optimizing the acquisition function becomes computationally demanding. In this work, we generalize the probabilistic reparameterization (PR) approach of Daulton et al. to handle non-equidistant discrete variables, enabling gradient-based optimization in fully mixed-variable settings with Gaussian process (GP) surrogates. With real-world scientific optimization tasks in mind, we conduct systematic benchmarks on synthetic and experimental objectives to obtain an optimized kernel formulations and demonstrate the robustness of our generalized PR method. We additionally show that, when combined with a modified BO workflow, our approach can efficiently optimize highly discontinuous and discretized objective landscapes. This work establishes a practical BO framework for addressing fully mixed optimization problems in the natural sciences, and is particularly well suited to autonomous laboratory settings where noise, discretization, and limited data are inherent.

贝叶斯优化混合变量自动实验高斯过程

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