Coverage Before Control: Route-Instruction Grounding and Steering for Controllable Retrosynthesis

Abstract:Single-step retrosynthesis models are commonly evaluated by their ability to recover recorded reactions. In practice, chemists may need to choose among several precursor sets for the same product, for example to preserve a particular motif. Recovering a recorded answer alone does not establish this ability to follow a preference. Satisfying such requests requires both coverage of relevant alternatives and control over which alternatives are favored. We introduce Route-Instruction Grounding and Steering (RIGS), a two-stage framework for instruction-conditioned retrosynthesis. Stage A trains a language projector, teaching it which alternatives an instruction favors or discourages. Stage B uses the projector learned in Stage A to steer a frozen generative model through lightweight residual adapters. We construct nested one-to-many training supports by pairing each product with increasing numbers of candidate precursor sets. Extensive experiments demonstrate that broader support helps the model generate a wider range of alternatives, and RIGS can learn to guide generation according to instructions. The relationship between coverage and control is consistent across model scales but non-monotone.

Artificial Intelligence (cs.AI); Machine Learning (cs.LG)

arXiv:2609.39955 [cs.AI]

(or arXiv:2609.39955v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2609.39955 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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