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This research introduces LATS, a novel sampling framework designed to overcome the inherent bias of diffusion models toward high-density regions during scientific discovery. By combining heavy-tailed exploration with tree-based value backpropagation, the method efficiently identifies rare, high-utility modes in low-likelihood tail regions under strict sampling budgets. The approach demonstrates significant improvements in target discovery efficiency across benchmarks like materials science, offering a robust solution for interactive feedback-driven search.
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LATS: Levy Adaptive Tree Sampling for Feedback-Driven Diverse Target Discovery

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arXiv:2609.06761v1 Announce Type: new Abstract: While diffusion models excel at capturing complex data distributions, scientific discovery often requires steering generation toward specific, uncharacterized regions that maximize a target objective. These high-utility modes frequently reside in low-likelihood tail regions and are only revealed sequentially through interactive feedback. Existing diffusion samplers fail in this regime: they inherit the pre-trained model's bias toward high-density regions, leaving rare yet promising phenomena underexplored. Conversely, exploration-heavy samplers ensure broad coverage but fail to efficiently exploit high-utility modes when constrained by a strict sampling budget. To resolve this dilemma, we introduce Levy Adaptive Tree Search (LATS), a principled sampling framework for online feedback-driven search. LATS leverages heavy-tailed exploration coupled with tree-based value backpropagation to progressively uncover preferred modes. By maintaining broad distributional coverage, LATS successfully discovers low-likelihood, high-utility regions while preserving sample fidelity and structural diversity. Experiments across diverse benchmarks, including materials science, demonstrate that LATS significantly outperforms baselines in target discovery efficiency.

Abstract:While diffusion models excel at capturing complex data distributions, scientific discovery often requires steering generation toward specific, uncharacterized regions that maximize a target objective. These high-utility modes frequently reside in low-likelihood tail regions and are only revealed sequentially through interactive feedback. Existing diffusion samplers fail in this regime: they inherit the pre-trained model's bias toward high-density regions, leaving rare yet promising phenomena underexplored. Conversely, exploration-heavy samplers ensure broad coverage but fail to efficiently exploit high-utility modes when constrained by a strict sampling budget. To resolve this dilemma, we introduce Levy Adaptive Tree Search (LATS), a principled sampling framework for online feedback-driven search. LATS leverages heavy-tailed exploration coupled with tree-based value backpropagation to progressively uncover preferred modes. By maintaining broad distributional coverage, LATS successfully discovers low-likelihood, high-utility regions while preserving sample fidelity and structural diversity. Experiments across diverse benchmarks, including materials science, demonstrate that LATS significantly outperforms baselines in target discovery efficiency.

Machine Learning (cs.LG)

arXiv:2609.06761 [cs.LG]

(or arXiv:2609.06761v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2609.06761 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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