arXiv:2502.18966cs.LG2025-02

用贝叶斯优化找通用反应条件,省实验次数

Bayesian Optimization for General Reaction Conditions

  • 把反应条件优化建模为柯里函数上的贝叶斯优化
  • 在4个基准任务上提升样本效率,显著减少实验次数
  • 适合需要跨底物稳定表现的药物合成等场景

能稳定高效适用于多种底物的通用化学反应条件对库合成和高通量实验等实际应用至关重要。但高效识别此类条件长期面临挑战:需在条件与底物双重不确定性下决策,同时最小化实验次数。本文提出CurryBO,一种面向泛化性的高级优化框架。通过将问题形式化为柯里函数上的贝叶斯优化,该框架统一支持不同泛化性定义(如底物平均产率),并兼容多种底物与条件选择策略。我们在4个实验反应优化基准任务上评估该框架,并系统分析关键算法组件。结果表明,通过在条件选择阶段强调探索,再在序列决策中以不确定性引导优先级筛选底物,可实现高效的实验规划。基于此,我们设计并验证了一种优化策略,在所有基准任务上均显著优于已有方法,大幅提升样本效率。CurryBO的灵活性与模块化设计使其易于集成到实验流程中,助力在多样任务下更高效地发现鲁棒性强的解决方案。

原文摘要 · Abstract (English)

General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation. However, identifying such conditions efficiently has been a longstanding challenge, as it requires decision making under uncertainty with respect to both conditions and substrates, while minimizing the number of required experiments. Here, we introduce CurryBO, a high-level framework for generality-oriented optimization. By formalizing the problem as Bayesian optimization over curried functions, CurryBO provides a unified framework that accommodates different generality definitions (e.g., mean yield across substrates), and supports a range of substrate and condition selection strategies. We evaluate this framework on four benchmark tasks in experimental reaction optimization, and systematically analyze key algorithmic components. Our results show that efficient experiment planning can be achieved by emphasizing exploration when selecting reaction conditions, followed by the uncertainty-guided prioritization of substrates in a sequential decison-making scheme. Based on these insights, we design and validate an optimization policy that substantially improves sample efficiency relative to previously reported approaches across all benchmarks. Overall, the flexibility and modularity of CurryBO facilitate the integration of generality-oriented optimization into experimental settings, enabling more efficient identification of solutions that perform robustly across diverse tasks.

贝叶斯优化反应优化自动化实验样本效率

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