הנחיה רובדית-שארית עם תקציב לדיפוזיה מולקולרית

תקציר מקורי באנגליתarXiv:2609.31222v1 Announce Type: new Abstract: Pocket-conditioned molecular diffusion updates ambient atom coordinates, but many lead-optimization objectives are expressed on quotient features such as distances, contacts, and anchored substructures. We introduce budgeted quotient-residual guidance (QRG), an inference-time correction that makes these quotient objectives active without retraining the molecular generator. QRG lifts quotient covectors to metric-horizontal ambient directions and delivers them through a trust budget set by the frozen sampler's own step norm: quotient geometry chooses the direction, while sampler motion bounds the scale. We derive the horizontal lift, closed-form sampler-budget update, KL/kinetic interpretation around a frozen reverse step, equivariance conditio