Catalyst discovery
is increasingly relying on computational chemistry,
and many of the computational tools are currently being automated.
The state of this automation and the degree to which it may contribute
to speeding up development of catalysts are the subject of this Perspective.
We also consider the main challenges associated with automated catalyst
design, in particular the generation of promising and chemically realistic
candidates, the tradeoff between accuracy and cost in estimating the
catalytic performance, the opportunities associated with automated
generation and use of large amounts of data, and even how to define
the objectives of catalyst design. Throughout the Perspective, we
take a cross-disciplinary approach and evaluate the potential of methods
and experiences from fields other than homogeneous catalysis. Finally,
we provide an overview of software packages available for automated
in silico design of homogeneous catalysts.