Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Chemical reaction networks form the heart of microkinetic models, which are one of the key
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …

Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Chemical compound space refers to the vast set of all possible chemical compounds,
estimated to contain 1060 molecules. While intractable as a whole, modern machine …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …

Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …

Calculating reaction energy profiles to aid in mechanistic elucidation has long been the
domain of the expert computational chemist. Here, we introduce autodE (https://github …

KinBot is a Python code that automatically characterizes kinetically important stationary
points on reactive potential energy surfaces and arranges the results into a form that lends …