Typically this requires casting the original deterministic physics-based model into a probabilistic framework where inputs or control variables (CVs) are treated as random variables with probability distributions derived from available experimental data, manufacturing constraints, design criteria, expert judgment, and/or other domain knowledge (e.g., see [1]). Running the physics-based model with CVs sampled according to these distributions yields corresponding realizations of the system response as characterized by quantities of interest (QoIs). Analysis of the uncertainty propagation from the CVs to the QoIs informs decision-making, e.g., it informs engineering decisions aimed at improving the quality and reliability of designed products and helps identify potential risks at early stages in the design and manufacturing process. Quantitatively assessing uncertainty propagation presents a fundamental challenge due to the computational cost of the underlying physics-based model. Even for a low number of CVs and QoIs, uncertainty quantification (UQ) for, e.g., accelerating the simulation-aided design of multiscale systems and data-centric engineering tasks more generally ([2]), requires a large number of repeated observations of QoIs to achieve a high degree of confidence in such an analysis. The sampling cost is further exacerbated in real-world applications where distributions on QoIs are typically non-Gaussian, skewed, and/or mutually correlated, and therefore need to be characterized by their full probability density function (PDF) rather than through summary statistics such as mean and variance. The computational cost of nonparametric methods to estimate these densities can become prohibitively high when using a fully-featured physics-based model to compute each sample. One approach to alleviate the computational burden is to derive a cheaper-to-compute surrogate for the physicsbased model's response enabling much faster generation of output data and thus overcoming computational bottlenecks.

Scaling probabilistic models to large realistic problems and datasets is a key challenge in machine learning. Central to this effort is the development of tractable probabilistic models (TPMs): models whose structure guarantees efficient probabilistic inference algorithms. The current landscape of TPMs is fragmented: there exist various kinds of TPMs with different strengths and weaknesses. Two of the most prominent classes of TPMs are determinantal point processes (DPPs) and probabilistic circuits (PCs). This paper provides the first systematic study of their relationship. We propose a unified analysis and shared language for discussing DPPs and PCs. Then we establish theoretical barriers for the unification of these two families, and prove that there are cases where DPPs have no compact representation as a class of PCs. We close with a perspective on the central problem of unifying these tractable models.

We consider the problem of learning a sparse graph under Laplacian constrained Gaussian graphical models. This problem can be formulated as a penalized maximum likelihood estimation of the precision matrix under Laplacian structural constraints. Like in the classical graphical lasso problem, recent works made use of the $\ell_1$-norm regularization with the goal of promoting sparsity in Laplacian structural precision matrix estimation. However, we find that the widely used $\ell_1$-norm is not effective in imposing a sparse solution in this problem. Through empirical evidence, we observe that the number of nonzero graph weights grows with the increase of the regularization parameter. From a theoretical perspective, we prove that a large regularization parameter will surprisingly lead to a fully connected graph. To address this issue, we propose a nonconvex estimation method by solving a sequence of weighted $\ell_1$-norm penalized sub-problems and prove that the statistical error of the proposed estimator matches the minimax lower bound. To solve each sub-problem, we develop a projected gradient descent algorithm that enjoys a linear convergence rate. Numerical experiments involving synthetic and real-world data sets from the recent COVID-19 pandemic and financial stock markets demonstrate the effectiveness of the proposed method. An open source $\mathsf{R}$ package containing the code for all the experiments is available at https://github.com/mirca/sparseGraph.

Connectionist models such as neural networks suffer from catastrophic forgetting. In this work, we study this problem from the perspective of information theory and define forgetting as the increase of description lengths of previous data when they are compressed with a sequentially learned model. In addition, we show that continual learning approaches based on variational posterior approximation and generative replay can be considered as approximations to two prequential coding methods in compression, namely, the Bayesian mixture code and maximum likelihood (ML) plug-in code. We compare these approaches in terms of both compression and forgetting and empirically study the reasons that limit the performance of continual learning methods based on variational posterior approximation. To address these limitations, we propose a new continual learning method that combines ML plug-in and Bayesian mixture codes.

We consider incremental inference problems from aggregate data for collective dynamics. In particular, we address the problem of estimating the aggregate marginals of a Markov chain from noisy aggregate observations in an incremental (online) fashion. We propose a sliding window Sinkhorn belief propagation (SW-SBP) algorithm that utilizes a sliding window filter of the most recent noisy aggregate observations along with encoded information from discarded observations. Our algorithm is built upon the recently proposed multi-marginal optimal transport based SBP algorithm that leverages standard belief propagation and Sinkhorn algorithm to solve inference problems from aggregate data. We demonstrate the performance of our algorithm on applications such as inferring population flow from aggregate observations.

Modern neural networks have proven to be powerful function approximators, providing state-of-the-art performance in a multitude of applications. They however fall short in their ability to quantify confidence in their predictions - this is crucial in high-stakes applications that involve critical decision-making. Bayesian neural networks (BNNs) aim at solving this problem by placing a prior distribution over the network's parameters, thereby inducing a posterior distribution that encapsulates predictive uncertainty. While existing variants of BNNs based on Monte Carlo dropout produce reliable (albeit approximate) uncertainty estimates over in-distribution data, they tend to exhibit over-confidence in predictions made on target data whose feature distribution differs from the training data, i.e., the covariate shift setup. In this paper, we develop an approximate Bayesian inference scheme based on posterior regularisation, wherein unlabelled target data are used as "pseudo-labels" of model confidence that are used to regularise the model's loss on labelled source data. We show that this approach significantly improves the accuracy of uncertainty quantification on covariate-shifted data sets, with minimal modification to the underlying model architecture. We demonstrate the utility of our method in the context of transferring prognostic models of prostate cancer across globally diverse populations.

Set classification aims to classify a set of observations as a whole, as opposed to classifying individual observations separately. To formally understand the unfamiliar concept of binary set classification, we first investigate the optimal decision rule under the normal distribution, which utilizes the empirical covariance of the set to be classified. We show that the number of observations in the set plays a critical role in bounding the Bayes risk. Under this framework, we further propose new methods of set classification. For the case where only a few parameters of the model drive the difference between two classes, we propose a computationally-efficient approach to parameter estimation using linear programming, leading to the Covariance-engaged LInear Programming Set (CLIPS) classifier. Its theoretical properties are investigated for both independent case and various (short-range and long-range dependent) time series structures among observations within each set. The convergence rates of estimation errors and risk of the CLIPS classifier are established to show that having multiple observations in a set leads to faster convergence rates, compared to the standard classification situation in which there is only one observation in the set. The applicable domains in which the CLIPS performs better than competitors are highlighted in a comprehensive simulation study. Finally, we illustrate the usefulness of the proposed methods in classification of real image data in histopathology.

Automated machine learning (AutoML) can produce complex model ensembles by stacking, bagging, and boosting many individual models like trees, deep networks, and nearest neighbor estimators. While highly accurate, the resulting predictors are large, slow, and opaque as compared to their constituents. To improve the deployment of AutoML on tabular data, we propose FAST-DAD to distill arbitrarily complex ensemble predictors into individual models like boosted trees, random forests, and deep networks. At the heart of our approach is a data augmentation strategy based on Gibbs sampling from a self-attention pseudolikelihood estimator. Across 30 datasets spanning regression and binary/multiclass classification tasks, FAST-DAD distillation produces significantly better individual models than one obtains through standard training on the original data. Our individual distilled models are over 10x faster and more accurate than ensemble predictors produced by AutoML tools like H2O/AutoSklearn.

Active search refers to the problem of efficiently locating targets in an unknown environment by actively making data-collection decisions, and has many applications including detecting gas leaks, radiation sources or human survivors of disasters using aerial and/or ground robots (agents). Existing active search methods are in general only amenable to a single agent, or if they extend to multi agent they require a central control system to coordinate the actions of all agents. However, such control systems are often impractical in robotics applications. In this paper, we propose two distinct active search algorithms called SPATS (Sparse Parallel Asynchronous Thompson Sampling) and LATSI (LAplace Thompson Sampling with Information gain) that allow for multiple agents to independently make data-collection decisions without a central coordinator. Throughout we consider that targets are sparsely located around the environment in keeping with compressive sensing assumptions and its applicability in real world scenarios. Additionally, while most common search algorithms assume that agents can sense the entire environment (e.g. compressive sensing) or sense point-wise (e.g. Bayesian Optimization) at all times, we make a realistic assumption that each agent can only sense a contiguous region of space at a time. We provide simulation results as well as theoretical analysis to demonstrate the efficacy of our proposed algorithms.

A well-known result across information theory, machine learning, and statistical physics shows that the maximum entropy distribution under a mean constraint has an exponential form called the Gibbs-Boltzmann distribution. This is used for instance in density estimation or to achieve excess risk bounds derived from single-scale entropy regularizers (Xu-Raginsky '17). This paper investigates a generalization of these results to a multiscale setting. We present different ways of generalizing the maximum entropy result by incorporating the notion of scale. For different entropies and arbitrary scale transformations, it is shown that the distribution maximizing a multiscale entropy is characterized by a procedure which has an analogy to the renormalization group procedure in statistical physics. For the case of decimation transformation, it is further shown that this distribution is Gaussian whenever the optimal single-scale distribution is Gaussian. This is then applied to neural networks, and it is shown that in a teacher-student scenario, the multiscale Gibbs posterior can achieve a smaller excess risk than the single-scale Gibbs posterior.