Margin-calibrated Classifier Guidance for Property-driven Synthesis Planning

arXiv:2605.13101v1 Announce Type: cross Abstract: Synthesis planning seeks an efficient sequence of chemical reactions that produce a target molecule. Typically, a pretrained single-step (autoregressive) retrosynthesis model is repeatedly invoked to generate such a sequence. Classifier guidance can, in principle, help steer the output of single-step model toward reactions that satisfy specific constraints or accommodate chemist's preferences during inference without having to retrain the autoreg