Black-box optimization algorithms for chemical synthesis and reaction condition optimization

Abstract

<p indent="0mm">With the development of automated experimental platform technology, self-optimization technology and reaction condition optimization have become a promising trend in chemical synthesis. Self-optimization techniques optimize reaction objective functions, such as yield, by adjusting various reaction condition parameters. Among self-optimization algorithms, black-box optimization algorithms are widely used in the optimization of reaction conditions in synthetic chemistry. This article outlines the application of black-box optimization algorithms in reaction condition optimization, and systematically introduces the encoding of chemical reaction, various black-box optimization algorithms and the existing public data and software.