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贝叶斯对化学反应的优化
Stefan Desimpel1, Matthieu Dorbec2, Kevin M Van Geem3
1SynBioC Research Group, Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, B-9000 Ghent, Belgium. chris.stevens@ugent.be.
Chemical Society reviews
|February 10, 2026
概括
贝叶斯优化 (BO) 通过高效地使用数据加速了复杂化学反应的优化. 本综述指导化学家应用BO基础,实用方面以及数据驱动化学策略的各种应用.
科学领域:
- 化学 化学 化学
- 化学工程是化学工程的重要组成部分.
- 数据科学数据科学数据科学
背景情况:
- 化学反应优化是复杂和数据密集的.
- 贝叶斯优化 (BO) 提供了一种数据效率高的方法.
- 大的,混合变量的参数空间带来了挑战.
研究的目的:
- 为化学家提供一个易于理解的贝叶斯优化介绍.
- 概述BO在化学中的基本原理,实际考虑和应用.
- 讨论加速化学优化的新兴方向.
主要方法:
- 对BO中的代用模型和获取函数的审查.
- 讨论内核设计和分类变量表示.
- 在各种实验尺度上对BO应用的调查.
主要成果:
- 为了有效的优化,BO平衡了勘探和开采.
- 介绍了多目标和批量优化的实际策略.
- 应用范围涵盖自动流动反应器的高通量选.
结论:
- 贝叶斯优化是数据效率高的化学过程优化的强大工具.
- 转移学习等新兴趋势可以进一步加速优化.
- 在化学中,BO使得数据驱动的策略更具通用性.
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