Exploring the Reaction-Guided Polymer Universe with RxnChainer: Digital Synthesis, Retrosynthesis and Beyond
Year: 2026
Type: preprint
Abstract: Polymers enable countless modern technologies, yet vast regions of their chemical space remain unexplored. Traditional polymer discovery relies on chemical intuition, ingenuity, and experience (with a healthy dose of serendipity), yet it fails to leverage millions of potentially accessible and synthesizable polymer structures. Here, we present RxnChainer, a digital methodology integrating virtual polymer generation, retrosynthetic analysis, and post-polymerization modification to systematically explore reaction-guided polymer space. Using molecular entries from the Toxic Substances Control Act (TSCA) and ChEMBL databases and RxnChainer, we generated over 289 million hypothetical polymers across 44 reaction chains spanning 30 polymer classes, including polyamides, polyimides, polyesters, and polyethers. Comparison with known polymers from PolyInfo indicates that many sampled reaction-guided structures are structurally distinct from the known-polymer comparison set. We demonstrate the methodology’s versatility through automated retrosynthetic planning for 30,000 polyesters and targeted functionalization via four post-polymerization modification pathways incorporating vinyl and nitrile pendant groups. The resulting datasets enable downstream tasks such as property-driven screening, application-specific design, and training of generative models.
Source: Preprints.org
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7203690741