Scientific feedback reveals productive regimes beyond training conventions

arXiv:2512.15756v2 Announce Type: replace-cross Abstract: Human-imposed design conventions can restrict the alternatives represented in scientific training data and shape the search preferences learned by generative models. We show that scientific performance feedback can redirect the learned search distribution toward productive regions beyond those conventions, without explicitly rewarding departures from them. We test this process in reactor lattice design with simulated feedback and chemical reaction-condition selection with measured yields, using a pretrained sequence policy and a small non-language policy, respectively. In both settings, adaptation improves scientific performance while increasing generation of choices excluded from the corresponding supervised data. In measured reactions, probability on task-specific ligand choices excluded from training rises from 0.29 to 0.70-0.71 as expected yield error decreases. Controls in the lattice setting show that the productive region identified during adaptation provides reusable information to random search, while aligned generation produces useful candidates more frequently than informed random sampling. Removing the target penalty redirects four of five matched runs, linking the direction of adaptation to the scientific objective. Together, these results show how scientific feedback reshapes inherited search preferences and reveals productive alternatives beyond training conventions, with attribution controls distinguishing learned redistribution from candidate availability and reusable search information.

Abstract:Human-imposed design conventions can restrict the alternatives represented in scientific training data and shape the search preferences learned by generative models. We show that scientific performance feedback can redirect the learned search distribution toward productive regions beyond those conventions, without explicitly rewarding departures from them. We test this process in reactor lattice design with simulated feedback and chemical reaction-condition selection with measured yields, using a pretrained sequence policy and a small non-language policy, respectively. In both settings, adaptation improves scientific performance while increasing generation of choices excluded from the corresponding supervised data. In measured reactions, probability on task-specific ligand choices excluded from training rises from 0.29 to 0.70-0.71 as expected yield error decreases. Controls in the lattice setting show that the productive region identified during adaptation provides reusable information to random search, while aligned generation produces useful candidates more frequently than informed random sampling. Removing the target penalty redirects four of five matched runs, linking the direction of adaptation to the scientific objective. Together, these results show how scientific feedback reshapes inherited search preferences and reveals productive alternatives beyond training conventions, with attribution controls distinguishing learned redistribution from candidate availability and reusable search information.

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

arXiv:2512.15756 [cs.LG]

(or arXiv:2512.15756v2 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2512.15756 Focus to learn more arXiv-issued DOI via DataCite

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Scientific feedback reveals productive regimes beyond training conventions

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