Digital Metallo‐Supramolecular Chemistry

Abstract Metal‐organic cages (MOCs) are supramolecular assemblies designed through complex chemical and spatial reasoning. While chemical creativity and modelling have advanced greatly the engineering of new and functional MOCs, their synthesis and characterisation have remained labour‐intensive. Recently, the Cooper group developed a self‐driving laboratory system that automates the synthesis and characterisation of MOCs, their building units and host‐guest derivatives, through benchtop instrumentation, robotics, and heuristic decision‐making. The overall system provides a critical step towards the merging of digital and supramolecular chemistry.