无需梯度即可利用物理模型引导生成,实现科学设计自动化。
Evolvable Conditional Diffusion
- 通过优化描述性统计量实现无梯度的条件扩散生成
- 在流体拓扑与超表面设计中达成更优目标性能
- 适合无法求导的复杂物理模型,推动科学发现智能化
本文提出一种可演化的条件扩散方法,使常见于计算流体力学和电磁学等领域的黑箱、不可微多物理模型能有效指导生成过程,助力自主科学发现。我们将引导机制建模为优化问题,通过更新去噪分布的描述性统计量来优化目标函数,并从概率演化角度推导出演化引导算法。有趣的是,最终得到的更新规则与常见的基于梯度的引导扩散模型相似,但完全无需计算任何导数。我们在两个AI for Science场景中验证了该方法:流体拓扑自动设计和超表面设计。结果表明,该方法能在不依赖可微代理的情况下,有效生成更满足特定优化目标的设计,为充分利用广泛存在的黑箱、不可微多物理数值模型提供了一种有效的基于引导的扩散生成方案。
原文摘要 · Abstract (English)
This paper presents an evolvable conditional diffusion method such that black-box, non-differentiable multi-physics models, as are common in domains like computational fluid dynamics and electromagnetics, can be effectively used for guiding the generative process to facilitate autonomous scientific discovery. We formulate the guidance as an optimization problem where one optimizes for a desired fitness function through updates to the descriptive statistic for the denoising distribution, and derive an evolution-guided approach from first principles through the lens of probabilistic evolution. Interestingly, the final derived update algorithm is analogous to the update as per common gradient-based guided diffusion models, but without ever having to compute any derivatives. We validate our proposed evolvable diffusion algorithm in two AI for Science scenarios: the automated design of fluidic topology and meta-surface. Results demonstrate that this method effectively generates designs that better satisfy specific optimization objectives without reliance on differentiable proxies, providing an effective means of guidance-based diffusion that can capitalize on the wealth of black-box, non-differentiable multi-physics numerical models common across Science.
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