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.

中文翻译：

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金属有机多面体的自动理性设计

金属有机多面体（MOP）是有机-无机杂化纳米分子，其合理设计取决于对两种或多种化学结构单元（CBU）之间的化学互补性和空间相容性的协调考虑。在这项工作中，我们应用知识工程技术根据现有知识自动推导 MOP 配方。为此，我们 (i) 整理了相关 MOP 和 CBU 数据；(ii) 开发了将规则嵌入到 MOP 构造中的装配模型概念；(iii) 开发了一个 OntoMOPs 本体来定义 MOP 及其关键属性；(iv) 填充世界阿凡达 (TWA) 知识图谱的输入代理；(v) 输入代理，使用来自 TWA 的信息导出新的可构造 MOP 列表。我们的结果提供了 TWA 中 MOP 的快速自动实例化，并揭示了已知 MOP 的直接化学空间，从而为未来研究提供了新的 MOP 目标。