Budgeted Quotient-Residual Guidance for Frozen Pocket-Conditioned Molecular Diffusion
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 interpretat...
| Authors | Xinyu Wang, Jinbo Bi, Minghu Song |
|---|---|
| Primary category | cs.LG |
| Published | 25 September 2026 |
| Last updated at source | 25 September 2026 |
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