# Q-Steer: Action-Value Guidance for Molecular Policy Optimization

arXiv: https://arxiv.org/abs/2607.26391 · HTML: https://mlsanity.com/paper/2607.26391/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 10 of its 11 references that are in the map.
- First posted on arXiv 29 Jul 2026.

## Builds on (most cited first, 10 of 10)

- [Proximal Policy Optimization Algorithms](https://mlsanity.com/paper/1707.06347/) (2017)
- [Plug and Play Language Models: A Simple Approach to Controlled Text Generation](https://mlsanity.com/paper/1912.02164/) (2019)
- [CTRL: A Conditional Transformer Language Model for Controllable Generation](https://mlsanity.com/paper/1909.05858/) (2019)
- [DExperts: Decoding-Time Controlled Text Generation with Experts and Anti-Experts](https://mlsanity.com/paper/2105.03023/) (2021)
- [GeDi: Generative Discriminator Guided Sequence Generation](https://mlsanity.com/paper/2009.06367/) (2020)
- [FUDGE: Controlled Text Generation With Future Discriminators](https://mlsanity.com/paper/2104.05218/) (2021)
- [GuacaMol: Benchmarking Models for De Novo Molecular Design](https://mlsanity.com/paper/1811.09621/) (2018)
- [Molecular De Novo Design through Deep Reinforcement Learning](https://mlsanity.com/paper/1704.07555/) (2017)
- [Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization](https://mlsanity.com/paper/2206.12411/) (2022)
- [Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning](https://mlsanity.com/paper/2004.12485/) (2020)

## Abstract (arXiv)

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 rule and online oracle budget are unchanged; the claim is fixed-online-oracle performance, not equal total compute. On PMO23 with a fixed 10,000-call online budget, complete factorial studies across two molecular language-model backbones and four optimizers show that Q-Steer improves mean valid-unique score in all eight backbone-optimizer cells, with positive macro mean-score gains between +0.033 and +0.049 and 18-20 task wins per cell. Mechanism controls show that action identity matters: prefix-broadcast values are nearly neutral, while shuffled action values harm performance. These results support Q-Steer as a reusable rollout-time action-value wrapper that improves average molecular optimization reward across optimizer families and policy backbones without changing the online oracle budget.