Identifying the Markov properties or conditional independencies of a collection of random variables is a fundamental task in statistics for modeling and inference. Existing approaches often learn the structure of a probabilistic graph, which encodes these dependencies, by assuming that the variables follow a distribution with a simple parametric form. Moreover, the computational cost of many algorithms scales poorly for high-dimensional distributions, as they need to estimate all the edges in the graph simultaneously. In this work, we propose a scalable algorithm to infer the conditional independence relationships of each variable by exploiting the local Markov property. The proposed method, named Localized Sparsity Identification for Non-Gaussian Distributions (L-SING), estimates the graph by using flexible classes of transport maps to represent the conditional distribution for each variable. We show that L-SING includes existing approaches, such as neighborhood selection with Lasso, as a special case. We demonstrate the effectiveness of our algorithm in both Gaussian and non-Gaussian settings by comparing it to existing methods. Lastly, we show the scalability of the proposed approach by applying it to high-dimensional non-Gaussian examples, including a biological dataset with more than 150 variables.

Conditional simulation is a fundamental task in statistical modeling: Generate samples from the conditionals given finitely many data points from a joint distribution. One promising approach is to construct conditional Brenier maps, where the components of the map pushforward a reference distribution to conditionals of the target. While many estimators exist, few, if any, come with statistical or algorithmic guarantees. To this end, we propose a non-parametric estimator for conditional Brenier maps based on the computational scalability of \emph{entropic} optimal transport. Our estimator leverages a result of Carlier et al., (2010), which shows that optimal transport maps under a rescaled quadratic cost asymptotically converge to conditional Brenier maps; our estimator is precisely the entropic analogues of these converging maps. We provide heuristic justifications for how to choose the scaling parameter in the cost as a function of the number of samples by fully characterizing the Gaussian setting. We conclude by comparing the performance of the estimator to other machine learning and non-parametric approaches on benchmark datasets and Bayesian inference problems.

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 makes it more reliable for generating valid synthetic data and solving constrained inverse problems. However, existing methods for constrained diffusion models are restricted in the constraints they can handle. For instance, recent work proposed to learn mirror diffusion models (MDMs), but analytical mirror maps only exist for convex constraints and can be challenging to derive. We propose *neural approximate mirror maps* (NAMMs) for general, possibly non-convex constraints. Our approach only requires a differentiable distance function from the constraint set. We learn an approximate mirror map that transforms 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.

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate samples by denoising. Despite their tremendous success, they are mostly formulated on finite-dimensional spaces, e.g., Euclidean, limiting their applications to many domains where the data has a functional form, such as in scientific computing and 3D geometric data analysis. This work introduces a mathematically rigorous framework called Denoising Diffusion Operators (DDOs) for training diffusion models in function space. In DDOs, the forward process perturbs input functions gradually using a Gaussian process. The generative process is formulated by a function-valued annealed Langevin dynamic. Our approach requires an appropriate notion of the score for the perturbed data distribution, which we obtain by generalizing denoising score matching to function spaces that can be infinite-dimensional. We show that the corresponding discretized algorithm generates accurate samples at a fixed cost independent of the data resolution. We theoretically and numerically verify the applicability of our approach on a set of function-valued problems, including generating solutions to the Navier-Stokes equation viewed as the push-forward distribution of forcings from a Gaussian Random Field (GRF), as well as volcano InSAR and MNIST-SDF.

Undirected probabilistic graphical models represent the conditional dependencies, or Markov properties, of a collection of random variables. Knowing the sparsity of such a graphical model is valuable for modeling multivariate distributions and for efficiently performing inference. While the problem of learning graph structure from data has been studied extensively for certain parametric families of distributions, most existing methods fail to consistently recover the graph structure for non-Gaussian data. Here we propose an algorithm for learning the Markov structure of continuous and non-Gaussian distributions. To characterize conditional independence, we introduce a score based on integrated Hessian information from the joint log-density, and we prove that this score upper bounds the conditional mutual information for a general class of distributions. To compute the score, our algorithm SING estimates the density using a deterministic coupling, induced by a triangular transport map, and iteratively exploits sparse structure in the map to reveal sparsity in the graph. For certain non-Gaussian datasets, we show that our algorithm recovers the graph structure even with a biased approximation to the density. Among other examples, we apply SING to learn the dependencies between the states of a chaotic dynamical system with local interactions.

Injecting structure into neural networks enables learning functions that satisfy invariances with respect to subsets of inputs. For instance, when learning generative models using neural networks, it is advantageous to encode the conditional independence structure of observed variables, often in the form of Bayesian networks. We propose the Structured Neural Network (StrNN), which injects structure through masking pathways in a neural network. The masks are designed via a novel relationship we explore between neural network architectures and binary matrix factorization, to ensure that the desired independencies are respected. We devise and study practical algorithms for this otherwise NP-hard design problem based on novel objectives that control the model architecture. We demonstrate the utility of StrNN in three applications: (1) binary and Gaussian density estimation with StrNN, (2) real-valued density estimation with Structured Autoregressive Flows (StrAFs) and Structured Continuous Normalizing Flows (StrCNF), and (3) interventional and counterfactual analysis with StrAFs for causal inference. Our work opens up new avenues for learning neural networks that enable data-efficient generative modeling and the use of normalizing flows for causal effect estimation.

We introduce a two-stage probabilistic framework for statistical downscaling using unpaired data. Statistical downscaling seeks a probabilistic map to transform low-resolution data from a biased coarse-grained numerical scheme to high-resolution data that is consistent with a high-fidelity scheme. Our framework tackles the problem by composing two transformations: (i) a debiasing step via an optimal transport map, and (ii) an upsampling step achieved by a probabilistic diffusion model with a posteriori conditional sampling. This approach characterizes a conditional distribution without needing paired data, and faithfully recovers relevant physical statistics from biased samples. We demonstrate the utility of the proposed approach on one- and two-dimensional fluid flow problems, which are representative of the core difficulties present in numerical simulations of weather and climate. Our method produces realistic high-resolution outputs from low-resolution inputs, by upsampling resolutions of $8\times$ and $16\times$. Moreover, our procedure correctly matches the statistics of physical quantities, even when the low-frequency content of the inputs and outputs do not match, a crucial but difficult-to-satisfy assumption needed by current state-of-the-art alternatives. Code for this work is available at: https://github.com/google-research/swirl-dynamics/tree/main/swirl_dynamics/projects/probabilistic_diffusion.

The optimization of expensive-to-evaluate black-box functions over combinatorial structures is an ubiquitous task in machine learning, engineering and the natural sciences. The combinatorial explosion of the search space and costly evaluations pose challenges for current techniques in discrete optimization and machine learning, and critically require new algorithmic ideas. This article proposes, to the best of our knowledge, the first algorithm to overcome these challenges, based on an adaptive, scalable model that identifies useful combinatorial structure even when data is scarce. Our acquisition function pioneers the use of semidefinite programming to achieve efficiency and scalability. Experimental evaluations demonstrate that this algorithm consistently outperforms other methods from combinatorial and Bayesian optimization.

We present an algorithm to identify sparse dependence structure in continuous and non-Gaussian probability distributions, given a corresponding set of data. The conditional independence structure of an arbitrary distribution can be represented as an undirected graph (or Markov random field), but most algorithms for learning this structure are restricted to the discrete or Gaussian cases. Our new approach allows for more realistic and accurate descriptions of the distribution in question, and in turn better estimates of its sparse Markov structure. Sparsity in the graph is of interest as it can accelerate inference, improve sampling methods, and reveal important dependencies between variables. The algorithm relies on exploiting the connection between the sparsity of the graph and the sparsity of transport maps, which deterministically couple one probability measure to another.