Improving synthesis prediction of small molecules at scale with RetroChimera

Microsoft · 3 weeks ago · 32

RetroChimera, a retrosynthesis prediction framework, was published in Nature and released as open-source to automatically propose synthesis routes for small molecules. In blind tests, PhD-level chemists preferred its individual reaction predictions over the preceding models and recorded literature reactions. The release enables researchers to use and improve an ensemble model that combines two approaches to rank routes better and scale synthesis planning beyond manual processes.