Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards optimizing user-specified objectives. We establish a mathematical framework for guided diffusion to systematically study its optimization theory and algorithmic design. Our theoretical analysis spots a strong link between guided diffusion models and optimization: gradient-guided diffusion models are essentially sampling solutions to a regularized optimization problem, where the regularization is imposed by the pre-training data. As for guidance design, directly bringing in the gradient of an external objective function as guidance would jeopardize the structure in generated samples. We investigate a modified form of gradient guidance based on a forward prediction loss, which leverages the information in pre-trained score functions and provably preserves the latent structure. We further consider an iteratively fine-tuned version of gradient-guided diffusion where guidance and score network are both updated with newly generated samples. This process mimics a first-order optimization iteration in expectation, for which we proved $\tilde{\mathcal{O}}(1/K)$ convergence rate to the global optimum when the objective function is concave.

We establish a mathematical framework for guided diffusion to systematically study its optimization theory and algorithmic design.

Conditional sampling is an essential primitive in the machine learning toolkit.

Conditional sampling is an essential primitive in the machine learning toolkit.

Chance constrained programming (CCP) is a powerful framework for addressing optimization problems under uncertainty. In this paper, we introduce a novel Gradient-Guided Diffusion-based Optimization framework, termed GGDOpt, which tackles CCP through three key innovations. First, GGDOpt accommodates a broad class of CCP problems without requiring the knowledge of the exact distribution of uncertainty-relying solely on a set of samples. Second, to address the nonconvexity of the chance constraints, it reformulates the CCP as a sampling problem over the product of two distributions: an unknown data distribution supported on a nonconvex set and a Boltzmann distribution defined by the objective function, which fully leverages both first- and second-order gradient information. Third, GGDOpt has theoretical convergence guarantees and provides practical error bounds under mild assumptions. By progressively injecting noise during the forward diffusion process to convexify the nonconvex feasible region, GGDOpt enables guided reverse sampling to generate asymptotically optimal solutions. Experimental results on synthetic datasets and a waveform design task in wireless communications demonstrate that GGDOpt outperforms existing methods in both solution quality and stability with nearly 80% overhead reduction.

Conditional sampling is an essential primitive in the machine learning toolkit.

--High-quality power flow datasets are essential for training machine learning models in power systems. However, security and privacy concerns restrict access to real-world data, making statistically accurate and physically consistent synthetic datasets a viable alternative. We develop a diffusion model for generating synthetic power flow datasets from real-world power grids that both replicate the statistical properties of the real-world data and ensure AC power flow feasibility. T o enforce the constraints, we incorporate gradient guidance based on the power flow constraints to steer diffusion sampling toward feasible samples. For computational efficiency, we further leverage insights from the fast decoupled power flow method and propose a variable decoupling strategy for the training and sampling of the diffusion model. These solutions lead to a physics-informed diffusion model, generating power flow datasets that outperform those from the standard diffusion in terms of feasibility and statistical similarity, as shown in experiments across IEEE benchmark systems.

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards optimizing user-specified objectives. We establish a mathematical framework for guided diffusion to systematically study its optimization theory and algorithmic design. Our theoretical analysis spots a strong link between guided diffusion models and optimization: gradient-guided diffusion models are essentially sampling solutions to a regularized optimization problem, where the regularization is imposed by the pre-training data. As for guidance design, directly bringing in the gradient of an external objective function as guidance would jeopardize the structure in generated samples.