  In the 21st century, many technology fields have become reliant on
advancements in process automation. We have seen dramatic growth in areas and
industries that have successfully implemented a high level of automation. In
drug discovery, for example, it has alleviated an otherwise extremely complex
and tedious process and has resulted in the development of several new drugs.
Over the last decade, these automation techniques have begun being adapted in
the chemical and materials community as well with the goal of exploring
chemical space and pursuing the discovery and design of novel compounds for
various applications. The impact of new materials on industrial and economic
development has been stimulating tremendous research efforts by the materials
community, and embracing automation as well as tools from computational and
data science have led to acceleration and streamlining of the discovery
process. In particular, virtual high-throughput screening (HTPS) is now
becoming a mainstream technique to search for materials with properties that
are tailored for specific applications. Its efficiency combined with the
increasing availability of open-source codes and large computational resources
makes it a powerful and attractive tool in materials research. Herein, we will
review a selection of recent, high-profile HTPS projects for new materials and
catalysts. In the case of catalysts, we focus on the HTPS studies for oxygen
reduction reaction, oxygen evolution reaction, hydrogen evolution reaction, and
carbon dioxide reduction reaction. Whereas, for other materials applications,
we emphasize on the HTPS studies for photovoltaics, gas separation,
high-refractive-index materials, and OLEDs.
