Q-Steer: Action-Value Guidance for Molecular Policy Optimization
Oracle-limited molecular optimization gives reward only after a complete molecule is generated, while each rollout requires many local next-token decisions. This delayed-feedback interface makes molecular policy optimization myopic: an optimizer can learn that a molecule was good without knowing which intermediate actions made it good. We introduce Q-Steer, a rollout-time action-value steering primitive for molecular language models. Q-Steer uses an offline-trained and frozen prefix-action value scorer, PAVS-Q, that estimates the downstream reward of taking a candidate next token under a partial SMILES prefix, then adds a normalized value bonus to sampling logits. The optimizer update rul...
| Authors | Xinyu Wang, Jinbo Bi, Minghu Song |
|---|---|
| Primary category | cs.LG |
| Published | 29 July 2026 |
| Last updated at source | 29 July 2026 |
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