Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks automated analysis of reaction pathways and stability assessment through retro-synthesis. Here, we report the first extension of transformer-based language models to polymerization reactions for both forward and retrosynthesis tasks. To that end, we have curated a polymerization dataset for vinyl polymers covering reactions and retrosynthesis for representative homo-polymers and co-polymers. Overall, we obtain a forward model Top-4 accuracy of 80% and a backward model Top-4 accuracy of 60%. We further analyze the model performance with representative polymerization and retro-synthesis examples and evaluate its prediction quality from a materials science perspective.
@article{arxiv.2310.11423,
title = {Predicting polymerization reactions via transfer learning using chemical language models},
author = {Brenda S. Ferrari and Matteo Manica and Ronaldo Giro and Teodoro Laino and Mathias B. Steiner},
journal= {arXiv preprint arXiv:2310.11423},
year = {2023}
}