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In this paper, a novel framework is established for uncertainty quantification via information bottleneck (IB-UQ) for scientific machine learning tasks, including deep neural network (DNN) regression and neural operator learning (DeepONet). Specifically, we first employ the General Incompressible-Flow Networks (GIN) model to learn a "wide" distribution fromnoisy observation data. Then, following the information bottleneck objective, we learn a stochastic map from input to some latent representation that can be used to predict the output. A tractable variational bound on the IB objective is constructed with a normalizing flow reparameterization. Hence, we can optimize the objective using the stochastic gradient descent method. IB-UQ can provide both mean and variance in the label prediction by explicitly modeling the representation variables. Compared to most DNN regression methods and the deterministic DeepONet, the proposed model can be trained on noisy data and provide accurate predictions with reliable uncertainty estimates on unseen noisy data. We demonstrate the capability of the proposed IB-UQ framework via several representative examples, including discontinuous function regression, real-world dataset regression and learning nonlinear operators for diffusion-reaction partial differential equation.

We study the dynamics of matrix-valued time series with observed network structures by proposing a matrix network autoregression model with row and column networks of the subjects. We incorporate covariate information and a low rank intercept matrix. We allow incomplete observations in the matrices and the missing mechanism can be covariate dependent. To estimate the model, a two-step estimation procedure is proposed. The first step aims to estimate the network autoregression coefficients, and the second step aims to estimate the regression parameters, which are matrices themselves. Theoretically, we first separately establish the asymptotic properties of the autoregression coefficients and the error bounds of the regression parameters. Subsequently, a bias reduction procedure is proposed to reduce the asymptotic bias and the theoretical property of the debiased estimator is studied. Lastly, we illustrate the usefulness of the proposed method through a number of numerical studies and an analysis of a Yelp data set.

Online changepoint detection aims to detect anomalies and changes in real-time in high-frequency data streams, sometimes with limited available computational resources. This is an important task that is rooted in many real-world applications, including and not limited to cybersecurity, medicine and astrophysics. While fast and efficient online algorithms have been recently introduced, these rely on parametric assumptions which are often violated in practical applications. Motivated by data streams from the telecommunications sector, we build a flexible nonparametric approach to detect a change in the distribution of a sequence. Our procedure, NP-FOCuS, builds a sequential likelihood ratio test for a change in a set of points of the empirical cumulative density function of our data. This is achieved by keeping track of the number of observations above or below those points. Thanks to functional pruning ideas, NP-FOCuS has a computational cost that is log-linear in the number of observations and is suitable for high-frequency data streams. In terms of detection power, NP-FOCuS is seen to outperform current nonparametric online changepoint techniques in a variety of settings. We demonstrate the utility of the procedure on both simulated and real data.

We consider a shape optimization based method for finding the best interpolation data in the compression of images with noise. The aim is to reconstruct missing regions by means of minimizing a data fitting term in an $L^p$-norm between original images and their reconstructed counterparts using linear diffusion PDE-based inpainting. Reformulating the problem as a constrained optimization over sets (shapes), we derive the topological asymptotic expansion of the considered shape functionals with respect to the insertion of small ball (a single pixel) using the adjoint method. Based on the achieved distributed topological shape derivatives, we propose a numerical approach to determine the optimal set and present numerical experiments showing, the efficiency of our method. Numerical computations are presented that confirm the usefulness of our theoretical findings for PDE-based image compression.

We study offline multi-agent reinforcement learning (RL) in Markov games, where the goal is to learn an approximate equilibrium -- such as Nash equilibrium and (Coarse) Correlated Equilibrium -- from an offline dataset pre-collected from the game. Existing works consider relatively restricted tabular or linear models and handle each equilibria separately. In this work, we provide the first framework for sample-efficient offline learning in Markov games under general function approximation, handling all 3 equilibria in a unified manner. By using Bellman-consistent pessimism, we obtain interval estimation for policies' returns, and use both the upper and the lower bounds to obtain a relaxation on the gap of a candidate policy, which becomes our optimization objective. Our results generalize prior works and provide several additional insights. Importantly, we require a data coverage condition that improves over the recently proposed "unilateral concentrability". Our condition allows selective coverage of deviation policies that optimally trade-off between their greediness (as approximate best responses) and coverage, and we show scenarios where this leads to significantly better guarantees. As a new connection, we also show how our algorithmic framework can subsume seemingly different solution concepts designed for the special case of two-player zero-sum games.

Traditional static functional data analysis is facing new challenges due to streaming data, where data constantly flow in. A major challenge is that storing such an ever-increasing amount of data in memory is nearly impossible. In addition, existing inferential tools in online learning are mainly developed for finite-dimensional problems, while inference methods for functional data are focused on the batch learning setting. In this paper, we tackle these issues by developing functional stochastic gradient descent algorithms and proposing an online bootstrap resampling procedure to systematically study the inference problem for functional linear regression. In particular, the proposed estimation and inference procedures use only one pass over the data; thus they are easy to implement and suitable to the situation where data arrive in a streaming manner. Furthermore, we establish the convergence rate as well as the asymptotic distribution of the proposed estimator. Meanwhile, the proposed perturbed estimator from the bootstrap procedure is shown to enjoy the same theoretical properties, which provide the theoretical justification for our online inference tool. As far as we know, this is the first inference result on the functional linear regression model with streaming data. Simulation studies are conducted to investigate the finite-sample performance of the proposed procedure. An application is illustrated with the Beijing multi-site air-quality data.

The ability to interpret machine learning models has become increasingly important as their usage in data science continues to rise. Most current interpretability methods are optimized to work on either (\textit{i}) a global scale, where the goal is to rank features based on their contributions to overall variation in an observed population, or (\textit{ii}) the local level, which aims to detail on how important a feature is to a particular individual in the dataset. In this work, we present the ``GlObal And Local Score'' (GOALS) operator: a simple \textit{post hoc} approach to simultaneously assess local and global feature variable importance in nonlinear models. Motivated by problems in statistical genetics, we demonstrate our approach using Gaussian process regression where understanding how genetic markers affect trait architecture both among individuals and across populations is of high interest. With detailed simulations and real data analyses, we illustrate the flexible and efficient utility of GOALS over state-of-the-art variable importance strategies.

Many real-world systems can be described by mathematical formulas that are human-comprehensible, easy to analyze and can be helpful in explaining the system's behaviour. Symbolic regression is a method that generates nonlinear models from data in the form of analytic expressions. Historically, symbolic regression has been predominantly realized using genetic programming, a method that iteratively evolves a population of candidate solutions that are sampled by genetic operators crossover and mutation. This gradient-free evolutionary approach suffers from several deficiencies: it does not scale well with the number of variables and samples in the training data, models tend to grow in size and complexity without an adequate accuracy gain, and it is hard to fine-tune the inner model coefficients using just genetic operators. Recently, neural networks have been applied to learn the whole analytic formula, i.e., its structure as well as the coefficients, by means of gradient-based optimization algorithms. We propose a novel neural network-based symbolic regression method that constructs physically plausible models based on limited training data and prior knowledge about the system. The method employs an adaptive weighting scheme to effectively deal with multiple loss function terms and an epoch-wise learning process to reduce the chance of getting stuck in poor local optima. Furthermore, we propose a parameter-free method for choosing the model with the best interpolation and extrapolation performance out of all models generated through the whole learning process. We experimentally evaluate the approach on the TurtleBot 2 mobile robot, the magnetic manipulation system, the equivalent resistance of two resistors in parallel, and the anti-lock braking system. The results clearly show the potential of the method to find sparse and accurate models that comply with the prior knowledge provided.

Modern statistical problems often involve such linear inequality constraints on model parameters. Ignoring natural parameter constraints usually results in less efficient statistical procedures. To this end, we define a notion of `sparsity' for such restricted sets using lower-dimensional features. We allow our framework to be flexible so that the number of restrictions may be higher than the number of parameters. One such situation arise in estimation of monotone curve using a non parametric approach e.g. splines. We show that the proposed notion of sparsity agrees with the usual notion of sparsity in the unrestricted case and proves the validity of the proposed definition as a measure of sparsity. The proposed sparsity measure also allows us to generalize popular priors for sparse vector estimation to the constrained case.

With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.