DOI: 10.1039/d6cp01432a ISSN: 1463-9076
Bridging interpretable machine learning and large language models through direct representative selection and prediction: a two-layer framework for quantitative-linguistic insight
Tomomi Shimazaki, Masanori TachikawaWe combined interpretable machine learning (ML) and a large language model (LLM) to investigate structure–reactivity trends in an acrylate/methacrylate radical reaction dataset derived from density functional theory calculations.