Institute of Physical and Theoretical Chemistry, Technische Universität Braunschweig, Gaußstraße 17, 38106 Braunschweig, Germany.
Phys Chem Chem Phys. 2023 Jan 27;25(4):2717-2728. doi: 10.1039/d2cp03937k.
Reactivity scales are useful research tools for chemists, both experimental and computational. However, to determine the reactivity of a single molecule, multiple measurements need to be carried out, which is a time-consuming and resource-intensive task. In this Tutorial Review, we present alternative approaches for the efficient generation of quantitative structure-reactivity relationships that are based on quantum chemistry, supervised learning, and uncertainty quantification. First published in 2002, we observe a tendency for these relationships to become not only more predictive but also more interpretable over time.
反应性尺度对于实验和计算化学家都是有用的研究工具。然而，要确定单个分子的反应性，需要进行多次测量，这是一项耗时且资源密集型的任务。在本教程综述中，我们提出了基于量子化学、监督学习和不确定性量化的高效生成定量结构-反应性关系的替代方法。这些关系不仅在预测能力上，而且在可解释性方面，自 2002 年首次发表以来，都呈现出随时间推移而增强的趋势。
