Denoising diffusion models have recently emerged as the predominant paradigm for generative modelling on image domains. In addition, their extension to Riemannian manifolds has facilitated a range of applications across the natural sciences. While many of these problems stand to benefit from the ability to specify arbitrary, domain-informed constraints, this setting is not covered by the existing (Riemannian) diffusion model methodology. Recent work has attempted to address this issue by constructing novel noising processes based on the reflected Brownian motion and logarithmic barrier methods. However, the associated samplers are either computationally burdensome or only apply to convex subsets of Euclidean space. In this paper, we introduce an alternative, simple noising scheme based on Metropolis sampling that affords substantial gains in computational efficiency and empirical performance compared to the earlier samplers. Of independent interest, we prove that this new process corresponds to a valid discretisation of the reflected Brownian motion. We demonstrate the scalability and flexibility of our approach on a range of problem settings with convex and non-convex constraints, including applications from geospatial modelling, robotics and protein design.

Diffusion models have attained prominence for their ability to synthesize a probability distribution for a given dataset via a diffusion process, enabling the generation of new data points with high fidelity. However, diffusion processes are prone to generating samples that reflect biases in a training dataset. To address this issue, we develop constrained diffusion models by imposing diffusion constraints based on desired distributions that are informed by requirements. Specifically, we cast the training of diffusion models under requirements as a constrained distribution optimization problem that aims to reduce the distribution difference between original and generated data while obeying constraints on the distribution of generated data. We show that our constrained diffusion models generate new data from a mixture data distribution that achieves the optimal trade-off among objective and constraints. To train constrained diffusion models, we develop a dual training algorithm and characterize the optimality of the trained constrained diffusion model. We empirically demonstrate the effectiveness of our constrained models in two constrained generation tasks: (i) we consider a dataset with one or more underrepresented classes where we train the model with constraints to ensure fairly sampling from all classes during inference; (ii) we fine-tune a pre-trained diffusion model to sample from a new dataset while avoiding overfitting.

Diffusion models have attained prominence for their ability to synthesize a probability distribution for a given dataset via a diffusion process, enabling the generation of new data points with high fidelity. However, diffusion processes are prone to generating samples that reflect biases in a training dataset. To address this issue, we develop constrained diffusion models by imposing diffusion constraints based on desired distributions that are informed by requirements. Specifically, we cast the training of diffusion models under requirements as a constrained distribution optimization problem that aims to reduce the distribution difference between original and generated data while obeying constraints on the distribution of generated data. We show that our constrained diffusion models generate new data from a mixture data distribution that achieves the optimal trade-off among objective and constraints.

Denoising diffusion models have recently emerged as the predominant paradigm for generative modelling on image domains. In addition, their extension to Riemannian manifolds has facilitated a range of applications across the natural sciences. While many of these problems stand to benefit from the ability to specify arbitrary, domain-informed constraints, this setting is not covered by the existing (Riemannian) diffusion model methodology. Recent work has attempted to address this issue by constructing novel noising processes based on the reflected Brownian motion and logarithmic barrier methods. However, the associated samplers are either computationally burdensome or only apply to convex subsets of Euclidean space.

Diffusion models excel at creating visually-convincing images, but they often struggle to meet subtle constraints inherent in the training data. Such constraints could be physics-based (e.g., satisfying a PDE), geometric (e.g., respecting symmetry), or semantic (e.g., including a particular number of objects). When the training data all satisfy a certain constraint, enforcing this constraint on a diffusion model not only improves its distribution-matching accuracy but also makes it more reliable for generating valid synthetic data and solving constrained inverse problems. However, existing methods for constrained diffusion models are inflexible with different types of constraints. Recent work proposed to learn mirror diffusion models (MDMs) in an unconstrained space defined by a mirror map and to impose the constraint with an inverse mirror map, but analytical mirror maps are challenging to derive for complex constraints. We propose neural approximate mirror maps (NAMMs) for general constraints. Our approach only requires a differentiable distance function from the constraint set. We learn an approximate mirror map that pushes data into an unconstrained space and a corresponding approximate inverse that maps data back to the constraint set. A generative model, such as an MDM, can then be trained in the learned mirror space and its samples restored to the constraint set by the inverse map. We validate our approach on a variety of constraints, showing that compared to an unconstrained diffusion model, a NAMM-based MDM substantially improves constraint satisfaction. We also demonstrate how existing diffusion-based inverse-problem solvers can be easily applied in the learned mirror space to solve constrained inverse problems.