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Predicting polymerization reactions via transfer learning using chemical language models
oleh: Brenda S. Ferrari, Matteo Manica, Ronaldo Giro, Teodoro Laino, Mathias B. Steiner
Format: | Article |
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Diterbitkan: | Nature Portfolio 2024-06-01 |
Deskripsi
Abstract 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 an extension of transformer-based language models to polymerization for both reaction 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 examples and evaluate its prediction quality from a materials science perspective. To enable validation and reuse, we have made our models and data available in public repositories.