Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships
Sabyasachi Chakraborty,
Eduardo Mayo Yanes,
Renana Gershoni-Poranne
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 ra… Show more
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