A Synthetically-accessible Universe of Chemically Recyclable Polymers

2026-07-31

AI Summary

This study addresses the critical scarcity of large-scale, synthetically accessible, and chemically recyclable ring-opening polymer datasets, which has significantly hindered the development of sustainable polymeric materials. To overcome this limitation, the work introduces a chemist-inspired heuristic rule framework integrated with virtual forward synthesis (VFS), polyBART latent space exploration, and the POLYT5 sequence-to-sequence generative model, establishing a high-throughput, automated pipeline for polymer generation and validation. This approach yields a high-quality dataset comprising one million structurally novel, synthetically feasible, and chemically recyclable ring-opening polymers, offering a foundational resource for the rational design and discovery of sustainable materials.

Abstract

Polymers synthesized via ring-opening polymerization (ROP) of cyclic monomers represent an important class of materials due to their chemical recyclability and possible insertion in several critical applications. We present a dataset of 1 million synthetically realizable ROP polymer structures generated through a combination of Virtual Forward Synthesis (VFS) and polymer expert language models and qualified by stringent chemical heuristics. VFS is used to generate ROP polymers by applying known reactions to existing monomers. The polymer foundation models polyBART and POLYT5 further enable the generation of ROP candidates, with polyBART exploring its learned latent space and POLYT5 producing candidates via sequence-to-sequence generation. The resulting ROP polymers are subjected to robust filtering criteria to ensure novelty, validity and overall data quality through a combination of automated validation pipelines and a comprehensive set of chemist-informed heuristic rules introduced in this work for the first time. We hope that this dataset will serve as a valuable resource for downstream sustainable applications.

Problem

• chemically recyclable polymers
• ring-opening polymerization
• synthetically accessible
• sustainable materials
• polymer dataset

Innovation

• ring-opening polymerization
• virtual forward synthesis
• polymer language models
• chemical recyclability
• synthetically accessible