arXiv:2512.15483cs.LG2025-12被引 1

让自驱动实验室能动态调整实验流程,利用中间观测值加速最优解搜索。

Multi-stage Bayesian optimisation for dynamic decision-making in self-driving labs

  • 提出多阶段贝叶斯优化,支持中途根据观测结果调整实验顺序。
  • 相比仅用最终结果的优化,找到好解的速度更快、效果更优。
  • 适合需要灵活实验流程的材料与化学研发场景。

自驱动实验室(SDLs)结合机器人、自动化和机器学习,实现无人干预的自主实验,已在材料科学、化学等领域成功用于系统性、高效地优化工艺与材料。目前主流方法是贝叶斯优化,但其依赖固定实验流程和单一目标函数,无法动态调整或利用中间测量数据。为此,本文提出一种扩展贝叶斯优化方法,支持多阶段工作流的灵活采样,并基于代理测量(proxy measurements)做出最优决策。通过系统比较,发现引入中间观测值可显著提升寻优效率与解的质量,在多种场景下均表现更优。该方法不仅使更复杂的现实实验流程可在自动实验中应用,也为下一代融合模拟与实验的自驱动实验室铺平道路。

原文摘要 · Abstract (English)

Self-driving laboratories (SDLs) are combining recent technological advances in robotics, automation, and machine learning based data analysis and decision-making to perform autonomous experimentation toward human-directed goals without requiring any direct human intervention. SDLs are successfully used in materials science, chemistry, and beyond, to optimise processes, materials, and devices in a systematic and data-efficient way. At present, the most widely used algorithm to identify the most informative next experiment is Bayesian optimisation. While relatively simple to apply to a wide range of optimisation problems, standard Bayesian optimisation relies on a fixed experimental workflow with a clear set of optimisation parameters and one or more measurable objective functions. This excludes the possibility of making on-the-fly decisions about changes in the planned sequence of operations and including intermediate measurements in the decision-making process. Therefore, many real-world experiments need to be adapted and simplified to be converted to the common setting in self-driving labs. In this paper, we introduce an extension to Bayesian optimisation that allows flexible sampling of multi-stage workflows and makes optimal decisions based on intermediate observables, which we call proxy measurements. We systematically compare the advantage of taking into account proxy measurements over conventional Bayesian optimisation, in which only the final measurement is observed. We find that over a wide range of scenarios, proxy measurements yield a substantial improvement, both in the time to find good solutions and in the overall optimality of found solutions. This not only paves the way to use more complex and thus more realistic experimental workflows in autonomous labs but also to smoothly combine simulations and experiments in the next generation of SDLs.

自驱动实验贝叶斯优化动态决策代理测量

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