J Am Chem Soc. 2024 Jul 11. doi: 10.1021/jacs.4c05840. Online ahead of print.

ABSTRACT

We evaluate the effectiveness of pretrained and fine-tuned large language models (LLMs) for predicting the synthesizability of inorganic compounds and the selection of precursors needed to perform inorganic synthesis. The predictions of fine-tuned LLMs are comparable to─and sometimes better than─recent bespoke machine learning models for these tasks but require only minimal user expertise, cost, and time to develop. Therefore, this strategy can serve both as an effective and strong baseline for future machine learning studies of various chemical applications and as a practical tool for experimental chemists.

PMID:38991051 | DOI:10.1021/jacs.4c05840