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 · Digital Discovery · 2024
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.