Materials genomics represents a research mode for materials development, for which reliable methods for efficient materials construction are essential. Here we present a methodology for high-throughput construction of covalent organic frameworks (COFs) based on materials genomics strategy, in which a gene partition method of genetic structural units (GSUs) with reactive sites and quasi-reactive assembly algorithms (QReaxAA) for structure generation were proposed by mimicking the natural growth processes of COFs, leading to a library of 130 GSUs and a database of ~470,000 materials containing structures with 10 unreported topologies as well as the existing COFs. As a proof-of-concept example, two generated 3D-COFs with ffc topology and two 2D-COFs with existing topologies were successfully synthesized. This work not only presents useful genomics methods for developing COFs and largely extended the COF structures, but also will stimulate the switch of materials development mode from trial-and-error to theoretical prediction-experimental validation.

中文翻译：

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高通量构建COF和目标合成的材料基因组学方法。

材料基因组学代表了一种材料开发的研究模式，对于该模型而言，有效构建材料的可靠方法至关重要。在这里，我们介绍了一种基于材料基因组学策略的高通量共价有机框架（COF）构建方法，其中具有反应位点的遗传结构单元（GSU）的基因分配方法和结构的准反应组装算法（QReaxAA）通过模仿COF的自然生长过程提出了这一代，从而建立了一个130个GSU的库和一个约470,000种材料的数据库，其中包含具有10种未报告的拓扑结构的结构以及现有的COF。作为概念验证的示例，成功地合成了两个具有ffc拓扑的生成的3D-COF和两个具有现有拓扑的2D-COF。