ArticleChemical science2026
Symmetry-guided monomer design enables the combinatorial synthesis and targeted screening of polyesters.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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 transition temperature (
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