融合显式引导与鲁棒生成,提升离线黑箱优化的性能上限。
Robust Guided Diffusion for Offline Black-Box Optimization
- 用代理模型提供显式指导,增强无代理扩散模型的采样控制力。
- 在多个设计基准上达到当前最优,显著提升高绩效样本生成能力。
- 适合需要高效探索未知设计空间的科研与工程场景。
离线黑箱优化旨在利用离线设计数据集及其测量属性来最大化黑箱函数。主流方法分为前向和逆向两类:前向方法学习输入到输出的映射,作为优化引导的代理;逆向方法学习输出到输入的映射,用于条件生成。尽管无代理(即无需分类器)扩散模型在稳健建模逆向映射方面表现良好,但缺乏来自代理的显式引导,难以生成超出训练分布的高性能样本。为此,我们提出代理增强采样策略,利用训练好的代理提供显式引导,强化无代理扩散模型的采样控制能力。同时,由于代理模型易受分布外数据影响,我们设计了基于扩散的代理精炼模块,将无代理扩散的洞察反馈至代理进行迭代优化。综上,我们提出鲁棒引导扩散模型(RGD),融合代理的显式引导与无代理扩散的鲁棒性,实现高效条件生成。RGD在多个设计基准任务中取得当前最优结果,验证了其有效性。代码已开源:https://github.com/GGchen1997/RGD。
原文摘要 · Abstract (English)
Offline black-box optimization aims to maximize a black-box function using an offline dataset of designs and their measured properties. Two main approaches have emerged: the forward approach, which learns a mapping from input to its value, thereby acting as a proxy to guide optimization, and the inverse approach, which learns a mapping from value to input for conditional generation. (a) Although proxy-free~(classifier-free) diffusion shows promise in robustly modeling the inverse mapping, it lacks explicit guidance from proxies, essential for generating high-performance samples beyond the training distribution. Therefore, we propose \textit{proxy-enhanced sampling} which utilizes the explicit guidance from a trained proxy to bolster proxy-free diffusion with enhanced sampling control. (b) Yet, the trained proxy is susceptible to out-of-distribution issues. To address this, we devise the module \textit{diffusion-based proxy refinement}, which seamlessly integrates insights from proxy-free diffusion back into the proxy for refinement. To sum up, we propose \textit{\textbf{R}obust \textbf{G}uided \textbf{D}iffusion for Offline Black-box Optimization}~(\textbf{RGD}), combining the advantages of proxy~(explicit guidance) and proxy-free diffusion~(robustness) for effective conditional generation. RGD achieves state-of-the-art results on various design-bench tasks, underscoring its efficacy. Our code is at https://github.com/GGchen1997/RGD.
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