Abstract Polyoxometalates (POMs) are nanoscale, structurally versatile metal–oxo clusters with emerging applications in sustainability, energy, nanoelectronics, and life science technologies. Owing to their structural complexity, some all‐inorganic POMs are often perceived as serendipitous outcomes from self‐assembly processes, which poses challenges for scalable rational design. From this perspective, we therefore examine how the development of POM informatics and, more generally, data‐driven POM exploration can pave the way for the molecular engineering of new POM‐based materials targeting customized applications. In the process, we highlight recent successes in the digitalization of POM chemistry and outline which advanced technologies are necessary for progress in this promising area of research.
Kondinski et al. (Sun,) studied this question.