Data science-centric design, discovery, and evaluation of novel synthetically accessible polyimides with desired dielectric constants.

ABSTRACT: Rapidly advancing computer technology has demonstrated great potential in recent years to assist in the generation and discovery of promising molecular structures. Herein, we present a data science-centric "Design-Discovery-Evaluation" scheme for exploring novel polyimides (PIs) with desired dielectric constants (ε). A virtual library of over 100 000 synthetically accessible PIs is created by extending existing PIs. Within the framework of quantitative structure-property relationship (QSPR), a model sufficient to predict ε at multiple frequencies is developed with an R ² of 0.9768, allowing further high-throughput screening of the prior structures with desired ε. Furthermore, the structural feature representation method of atomic adjacent group (AAG)

SUBMITTER: Yu M 

PROVIDER: S-EPMC11474456 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature