PDF(Pubmed)
Abstract：
Polycyclic aromatic systems (PASs) are pervasive compounds that have a substantial impact in chemistry and materials science. Although their specific structure-property relationships hold the key to the design of new functional molecules, a detailed understanding of these relationships remains elusive. To elucidate these relationships, we performed a data-driven investigation of the newly generated COMPAS-2 dataset, which contains ~500k molecules consisting of 11 types of aromatic and antiaromatic rings and ranging in size from one to ten rings. Our analysis explores the effects of electron count, geometry, atomic composition, and heterocyclic composition on a range of electronic molecular properties of PASs.
摘要：
多环芳香系统（PAS）是普遍存在的化合物，在化学和材料科学中具有重大影响。尽管它们特定的结构-性质关系是设计新功能分子的关键，对这些关系的详细了解仍然难以捉摸。为了阐明这些关系，我们对新生成的COMPAS-2数据集进行了数据驱动调查，它含有约500k分子，由11种芳香和反芳族环组成，大小从1到10个环不等。我们的分析探讨了电子计数的影响，几何图形,原子组成,和杂环组成对PASs的一系列电子分子性质的影响。
