Automated Rational Design of Metal–Organic Polyhedra

Abstract

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.

Hervé and Krebs Type Magnetic Polyoxometalate Dimers

“…The present review provided first comprehensive structuring of magnetic POM sandwich dimes, which will be extended to other POM systems in future. Although currently it may be challenging to derive rules in which one can rationally design new sandwich POMs with desired magnetic properties, current applications of knowledge engineering [98] show promise such endavour to be achived in near future. In this regard, we also envision that magnetic POM dimers, would be of high interest in the development of future POM-based nanoelectronics (i.e.…”

Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation

“…Our recent work in metal−organic polyhedra (MOPs) vividly illustrates this as the key algorithm embodies inductive reasoning through set operations, effectively deriving new and rational self-assemblies. 1 Despite the differences, both deductive and inductive reasoning are deeply dependent on the presence of available unambiguous evidence. Working through cases where there is ambiguity (e.g., contradictory reports on the same event/thing) cognitively may not differ from cases where evidence is incomplete.…”

“… 2022 144 11713 11728 . 1 A knowledge graph and an agent emulate inductive reasoning and rationally derive the construction of new materials. Mosbach S. Menon A.…”

“… 2022 144 11713 11728 . 1 A knowledge graph and an agent emulate inductive reasoning and rationally derive the construction of new materials.…”

“…Our recent work in metal–organic polyhedra (MOPs) vividly illustrates this as the key algorithm embodies inductive reasoning through set operations, effectively deriving new and rational self-assemblies. 1 …”