Symmetry-guided monomer design enables the combinatorial synthesis and targeted screening of polyesters.

ABSTRACT: The rational design of polyester materials plays a crucial role in the development of functional polymers with tailored properties. In this work, we introduce a novel symmetry-guided molecular design strategy, which is a symmetry-aware, parameter-controlled design paradigm that both broadens and rationalizes the accessible chemical space of functional molecules. By introducing the concept of a pairwise atomic symmetry index (PASI) metric and applying targeted modifications to small molecules, a library of 10 614 diacids and 9983 diols is constructed, enabling a systematic and unexplored expansion of the chemical space of polyesters. The combinatorial pairing of these diacids and diols leads to the generation of over 100 million polyester structures. High-throughput prediction of the glass

SUBMITTER: Feng X 

PROVIDER: S-EPMC12724534 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature