Genetic algorithms (GA) and machine
learning (ML) have a long history
of development and use in chemistry. Recent algorithmic and computational
advances, however, have brought these methods to the forefront of
chemical research, and chemistry is experiencing a transformation
in the way that machines and humans interact to pursue scientific
advances. The field of materials chemistry, in particular, has witnessed
a considerable expansion in the maturity of GA and ML approaches,
as machine-based materials design ushers in a new era of materials
development, discovery, and deployment. In addition to predicting
new compositions and properties of bulk materials, GA and ML have
also guided new insights into the structure, composition, and chemistry
of materials surfaces. In this review, we focus on how GA and ML have
been used in conjunction with chemical simulation techniques to advance
understanding of surface chemistry, examining the history, recent
work, and overall success of these applications.