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arxiv:2502.14944

Reward-Guided Iterative Refinement in Diffusion Models at Test-Time with Applications to Protein and DNA Design

Published on Feb 20, 2025
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Abstract

A novel inference-time reward optimization framework for diffusion models using iterative refinement with noising and reward-guided denoising steps, inspired by evolutionary algorithms.

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To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-shot generation, transitioning from fully noised to denoised states. We propose a novel framework for inference-time reward optimization with diffusion models inspired by evolutionary algorithms. Our approach employs an iterative refinement process consisting of two steps in each iteration: noising and reward-guided denoising. This sequential refinement allows for the gradual correction of errors introduced during reward optimization. Besides, we provide a theoretical guarantee for our framework. Finally, we demonstrate its superior empirical performance in protein and cell-type-specific regulatory DNA design. The code is available at https://github.com/masa-ue/ProDifEvo-Refinement{https://github.com/masa-ue/ProDifEvo-Refinement}.

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Paper page - Reward-Guided Iterative Refinement in Diffusion Models at Test-Time with Applications to Protein and DNA Design
Papers
arxiv:2502.14944

Reward-Guided Iterative Refinement in Diffusion Models at Test-Time with Applications to Protein and DNA Design

Published on Feb 20, 2025
Authors:
,
,
,
,
,
,
,

Abstract

A novel inference-time reward optimization framework for diffusion models using iterative refinement with noising and reward-guided denoising steps, inspired by evolutionary algorithms.

AI-generated summary

To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-guided generation have been recently proposed due to their significance, current approaches predominantly focus on single-shot generation, transitioning from fully noised to denoised states. We propose a novel framework for inference-time reward optimization with diffusion models inspired by evolutionary algorithms. Our approach employs an iterative refinement process consisting of two steps in each iteration: noising and reward-guided denoising. This sequential refinement allows for the gradual correction of errors introduced during reward optimization. Besides, we provide a theoretical guarantee for our framework. Finally, we demonstrate its superior empirical performance in protein and cell-type-specific regulatory DNA design. The code is available at https://github.com/masa-ue/ProDifEvo-Refinement{https://github.com/masa-ue/ProDifEvo-Refinement}.

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