生成百万种可合成的可回收聚合物，助力绿色材料研发
A Synthetically-accessible Universe of Chemically Recyclable Polymers
- 用虚拟正向合成与语言模型生成聚合物结构
- 经严格化学规则筛选，确保结构新颖且合理
- 适合可持续材料、聚合物设计研究者使用
通过环状单体的开环聚合（ROP）合成的聚合物因其可化学回收性及在关键应用中的潜力而备受关注。本文构建了一个包含100万种合成可行的ROP聚合物结构的数据集，结合了虚拟正向合成（VFS）与聚合物专家语言模型（polyBART和POLYT5）。VFS通过已知反应对现有单体进行聚合生成；polyBART利用其学习到的潜在空间探索，POLYT5则通过序列到序列生成候选结构。所有生成的聚合物均通过自动化验证流程与本文首次提出的化学家启发式规则组合进行严格筛选，确保新颖性、有效性与整体数据质量。该数据集有望为下游可持续应用提供重要资源。
原文摘要 · Abstract (English)
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.
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