Models Matter: the impact of single-step retrosynthesis on synthesis planning
Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arné Clevert, Mike Preuß, Igor V. Tetko
Abstract
Synthesis planning relies on retrosynthesis models, yet this relationship is under-analyzed. We investigate the effect of contemporary single-step models trained on public and proprietary reaction data to analyze the synthesis routes produced.
Topics & Concepts
Retrosynthetic analysisComputer scienceEngineeringOrganic chemistryTotal synthesisChemistryModel-Driven Software Engineering TechniquesMachine Learning in Materials ScienceManufacturing Process and Optimization