TrIM: Transformed Iterative Mondrian Forests for Gradient-based Dimension Reduction and High-Dimensional Regression

We propose a computationally efficient algorithm for gradient-based linear dimension reduction and high-dimensional regression. The algorithm initially computes a Mondrian forest and uses this estimator to identify a relevant feature subspace of the inputs from an estimate of the expected gradient outer product (EGOP) of the regression function. In addition, we introduce an iterative approach known as Transformed Iterative Mondrian (TrIM) forest to improve the Mondrian forest estimator by using the EGOP estimate to update the set of features and weights used by the Mondrian partitioning mechanism. We obtain consistency guarantees and convergence rates for the estimation of the EGOP matrix and the random forest estimator obtained from one iteration of the TrIM algorithm. Lastly, we demonstrate the effectiveness of our proposed algorithm for learning the relevant feature subspace across a variety of settings with both simulated and real data.

Learning Optimal Filters Using Variational Inference

Filtering-the task of estimating the conditional distribution of states of a dynamical system given partial, noisy, observations-is important in many areas of science and engineering, including weather and climate prediction. However, the filtering distribution is generally intractable to obtain for high-dimensional, nonlinear systems. Filters used in practice, such as the ensemble Kalman filter (EnKF), are biased for nonlinear systems and have numerous tuning parameters. Here, we present a framework for learning a parameterized analysis map-the map that takes a forecast distribution and observations to the filtering distribution-using variational inference. We show that this methodology can be used to learn gain matrices for filtering linear and nonlinear dynamical systems, as well as inflation and localization parameters for an EnKF. Future work will apply this framework to learn new filtering algorithms.

Coupled Input-Output Dimension Reduction: Application to Goal-oriented Bayesian Experimental Design and Global Sensitivity Analysis

We introduce a new method to jointly reduce the dimension of the input and output space of a high-dimensional function. Choosing a reduced input subspace influences which output subspace is relevant and vice versa. Conventional methods focus on reducing either the input or output space, even though both are often reduced simultaneously in practice. Our coupled approach naturally supports goal-oriented dimension reduction, where either an input or output quantity of interest is prescribed. We consider, in particular, goal-oriented sensor placement and goal-oriented sensitivity analysis, which can be viewed as dimension reduction where the most important output or, respectively, input components are chosen. Both applications present difficult combinatorial optimization problems with expensive objectives such as the expected information gain and Sobol indices. By optimizing gradient-based bounds, we can determine the most informative sensors and most sensitive parameters as the largest diagonal entries of some diagnostic matrices, thus bypassing the combinatorial optimization and objective evaluation.

Neural Approximate Mirror Maps for Constrained Diffusion Models

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.

Computational Hypergraph Discovery, a Gaussian Process framework for connecting the dots

Most scientific challenges can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. While most Computational Science and Engineering and Scientific Machine Learning challenges can be framed as Type 1 and Type 2 problems, many scientific problems can only be categorized as Type 3. Despite their prevalence, these Type 3 challenges have been largely overlooked due to their inherent complexity. Although Gaussian Process (GP) methods are sometimes perceived as well-founded but old technology limited to Type 1 curve fitting, their scope has recently been expanded to Type 2 problems. In this paper, we introduce an interpretable GP framework for Type 3 problems, targeting the data-driven discovery and completion of computational hypergraphs. Our approach is based on a kernel generalization of Row Echelon Form reduction from linear systems to nonlinear ones and variance-based analysis. Here, variables are linked via GPs and those contributing to the highest data variance unveil the hypergraph's structure. We illustrate the scope and efficiency of the proposed approach with applications to (algebraic) equation discovery, network discovery (gene pathways, chemical, and mechanical) and raw data analysis.

Structured Neural Networks for Density Estimation and Causal Inference

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.

Efficient Neural Network Approaches for Conditional Optimal Transport with Applications in Bayesian Inference

We present two neural network approaches that approximate the solutions of static and dynamic conditional optimal transport (COT) problems, respectively. Both approaches enable sampling and density estimation of conditional probability distributions, which are core tasks in Bayesian inference. Our methods represent the target conditional distributions as transformations of a tractable reference distribution and, therefore, fall into the framework of measure transport. COT maps are a canonical choice within this framework, with desirable properties such as uniqueness and monotonicity. However, the associated COT problems are computationally challenging, even in moderate dimensions. To improve the scalability, our numerical algorithms leverage neural networks to parameterize COT maps. Our methods exploit the structure of the static and dynamic formulations of the COT problem. PCP-Map models conditional transport maps as the gradient of a partially input convex neural network (PICNN) and uses a novel numerical implementation to increase computational efficiency compared to state-of-the-art alternatives. COT-Flow models conditional transports via the flow of a regularized neural ODE; it is slower to train but offers faster sampling. We demonstrate their effectiveness and efficiency by comparing them with state-of-the-art approaches using benchmark datasets and Bayesian inverse problems.

An adaptive ensemble filter for heavy-tailed distributions: tuning-free inflation and localization

Heavy tails is a common feature of filtering distributions that results from the nonlinear dynamical and observation processes as well as the uncertainty from physical sensors. In these settings, the Kalman filter and its ensemble version - the ensemble Kalman filter (EnKF) - that have been designed under Gaussian assumptions result in degraded performance. t-distributions are a parametric family of distributions whose tail-heaviness is modulated by a degree of freedom $\nu$. Interestingly, Cauchy and Gaussian distributions correspond to the extreme cases of a t-distribution for $\nu = 1$ and $\nu = \infty$, respectively. Leveraging tools from measure transport (Spantini et al., SIAM Review, 2022), we present a generalization of the EnKF whose prior-to-posterior update leads to exact inference for t-distributions. We demonstrate that this filter is less sensitive to outlying synthetic observations generated by the observation model for small $\nu$. Moreover, it recovers the Kalman filter for $\nu = \infty$. For nonlinear state-space models with heavy-tailed noise, we propose an algorithm to estimate the prior-to-posterior update from samples of joint forecast distribution of the states and observations. We rely on a regularized expectation-maximization (EM) algorithm to estimate the mean, scale matrix, and degree of freedom of heavy-tailed \textit{t}-distributions from limited samples (Finegold and Drton, arXiv preprint, 2014). Leveraging the conditional independence of the joint forecast distribution, we regularize the scale matrix with an $l1$ sparsity-promoting penalization of the log-likelihood at each iteration of the EM algorithm. By sequentially estimating the degree of freedom at each analysis step, our filter can adapt its prior-to-posterior update to the tail-heaviness of the data. We demonstrate the benefits of this new ensemble filter on challenging filtering problems.

A generative flow for conditional sampling via optimal transport

Sampling conditional distributions is a fundamental task for Bayesian inference and density estimation. Generative models, such as normalizing flows and generative adversarial networks, characterize conditional distributions by learning a transport map that pushes forward a simple reference (e.g., a standard Gaussian) to a target distribution. While these approaches successfully describe many non-Gaussian problems, their performance is often limited by parametric bias and the reliability of gradient-based (adversarial) optimizers to learn these transformations. This work proposes a non-parametric generative model that iteratively maps reference samples to the target. The model uses block-triangular transport maps, whose components are shown to characterize conditionals of the target distribution. These maps arise from solving an optimal transport problem with a weighted $L^2$ cost function, thereby extending the data-driven approach in [Trigila and Tabak, 2016] for conditional sampling. The proposed approach is demonstrated on a two dimensional example and on a parameter inference problem involving nonlinear ODEs.

Debias Coarsely, Sample Conditionally: Statistical Downscaling through Optimal Transport and Probabilistic Diffusion Models

We introduce a two-stage probabilistic framework for statistical downscaling between unpaired data. Statistical downscaling seeks a probabilistic map to transform low-resolution data from a (possibly biased) coarse-grained numerical scheme to high-resolution data that is consistent with a high-fidelity scheme. Our framework tackles the problem by tandeming two transformations: a debiasing step that is performed by an optimal transport map, and an upsampling step that is achieved by a probabilistic diffusion model with \textit{a posteriori} conditional sampling. This approach characterizes a conditional distribution without the need for 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.