ArticleBeilstein journal of organic chemistry2024
Hetero-polycyclic aromatic systems: A data-driven investigation of structure-property relationships.
Article in Beilstein journal of organic chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Three wrongs make a right: a computational investigation of [4Chemical science · 2026Article
- COMPAS-4: A Data Set of (BN)Journal of chemical information and modeling · 2025Article
- Indoloindolizines: The Complete Story of a Polycyclic Aromatic Scaffold from Theoretical Design to Organic Field-Effect Transistor Applications.Journal of the American Chemical Society · 2025Article
- Research advances in nanomaterials with aromatic functional groups for the treatment of inflammatory bowel disease.Frontiers in bioengineering and biotechnology · 2025Review
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Authors and funding
3 authors.
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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.
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