Factorized Search and Cartography of Synthon-Based Chemical Spaces

Make-on-demand design spaces are increasingly defined by reactions and synthons rather than enumerated molecules, which makes search, audit, and visualization a grounding problem. This work presents SynthonOR for query-conditioned factorized retrieval and SynthonMap for route-aware sampling, embedding, and product-mass cartography. Accepted to the ICML 2026 GenBio Workshop.