Automated Rational Design of Metal–Organic Polyhedra

[Image: see text] Metal–organic polyhedra (MOPs) are hybrid organic–inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technology to automate the derivation of MOP formulations based on existing knowledge. For this purpose we have (i) curated relevant MOP and CBU data; (ii) developed an assembly model concept that embeds rules in the MOP construction; (iii) developed an OntoMOPs ontology that defines MOPs and their key properties; (iv) input agents that populate The World Avatar (TWA) knowledge graph; and (v) input agents that, using information from TWA, derive a list of new constructible MOPs. Our result provides rapid and automated instantiation of MOPs in TWA and unveils the immediate chemical space of known MOPs, thus shedding light on new MOP targets for future investigations.