Predicting polymerization reactions via transfer learning using chemical language models

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. We curated a polymerization dataset for vinyl polymers covering reactions and retrosynthesis for representative homo-polymers and co-polymers. Overall, we report a forward model accuracy of 80% and a backward model accuracy of 60%. We further analyse the model performance on a set of case studies by providing polymerization and retro-synthesis examples and evaluating the model’s predictions quality from a materials science perspective.

Identifier
Source https://archive.materialscloud.org/record/2023.137
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1780
Provenance
Creator S. Ferrari, Brenda; Manica, Matteo; Giro, Ronaldo; Laino, Teodoro; B. Steiner, Mathias
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; MIT License https://spdx.org/licenses/MIT.html
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering