AI RESEARCH
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
arXiv CS.LG
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ArXi:2506.04439v2 Announce Type: replace A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired tar molecule. Due to the combinatorial nature of the chemical search space, single-step reactant prediction -- i.e. single-step retrosynthesis -- remains challenging even for existing state-of-the-art template-free generative approaches to produce an accurate yet diverse set of feasible reactions. In this paper, we model single-step retrosynthesis planning and.