<ul><li>A new approach called RETRO SYNFLOW (RSF) has been introduced to address the challenges in single-step retrosynthesis in organic chemistry.</li><li>RSF employs a discrete flow-matching framework that creates a bridge between the target product molecule and the reactant molecule.</li><li>By using reaction center identification to generate synthons and Feynman-Kac steering with Sequential Monte Carlo, RSF achieves 60.0% top-1 accuracy, outperforming the previous state-of-the-art by 20%.</li><li>The approach improves top-5 round-trip accuracy by 19% over prior methods, showcasing competitive results in top-k accuracy while enhancing diversity and feasibility of generated samples.</li></ul>

RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis

Discover more