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The Mat\'ern covariance function is ubiquitous in the application of Gaussian processes to spatial statistics and beyond. Perhaps the most important reason for this is that the smoothness parameter $\nu$ gives complete control over the mean-square differentiability of the process, which has significant implications for the behavior of estimated quantities such as interpolants and forecasts. Unfortunately, derivatives of the Mat\'ern covariance function with respect to $\nu$ require derivatives of the modified second-kind Bessel function $\mathcal{K}_\nu$ with respect to $\nu$. While closed form expressions of these derivatives do exist, they are prohibitively difficult and expensive to compute. For this reason, many software packages require fixing $\nu$ as opposed to estimating it, and all existing software packages that attempt to offer the functionality of estimating $\nu$ use finite difference estimates for $\partial_\nu \mathcal{K}_\nu$. In this work, we introduce a new implementation of $\mathcal{K}_\nu$ that has been designed to provide derivatives via automatic differentiation (AD), and whose resulting derivatives are significantly faster and more accurate than those computed using finite differences. We provide comprehensive testing for both speed and accuracy and show that our AD solution can be used to build accurate Hessian matrices for second-order maximum likelihood estimation in settings where Hessians built with finite difference approximations completely fail.

Inverse source problems arise often in real-world applications, such as localizing unknown groundwater contaminant sources. Being different from Tikhonov regularization, the quasi-boundary value method has been proposed and analyzed as an effective way for regularizing such inverse source problems, which was shown to achieve an optimal order convergence rate under suitable assumptions. However, fast direct or iterative solvers for the resulting all-at-once large-scale linear systems have been rarely studied in the literature. In this work, we first proposed and analyzed a modified quasi-boundary value method, and then developed a diagonalization-based parallel-in-time (PinT) direct solver, which can achieve a dramatic speedup in CPU times when compared with MATLAB's sparse direct solver. In particular, the time-discretization matrix $B$ is shown to be diagonalizable, and the condition number of its eigenvector matrix $V$ is proven to exhibit quadratic growth, which guarantees the roundoff errors due to diagonalization is well controlled. Several 1D and 2D examples are presented to demonstrate the very promising computational efficiency of our proposed method, where the CPU times in 2D cases can be speedup by three orders of magnitude.

Computing linear minimum mean square error (LMMSE) filters is often ill conditioned, suggesting that unconstrained minimization of the mean square error is an inadequate principle for filter design. To address this, we first develop a unifying framework for studying constrained LMMSE estimation problems. Using this framework, we expose an important structural property of all constrained LMMSE filters and show that they all involve an inherent preconditioning step. This parameterizes all such filters only by their preconditioners. Moreover, each filters is invariant to invertible linear transformations of its preconditioner. We then clarify that merely constraining the rank of the filters, leading to the well-known low-rank Wiener filter, does not suitably address the problem of ill conditioning. Instead, we use a constraint that explicitly requires solutions to be well conditioned in a certain specific sense. We introduce two well-conditioned estimators and evaluate their mean-squared-error performance. We show these two estimators converge to the standard LMMSE filter as their truncated-power ratio converges to zero, but more slowly than the low-rank Wiener filter in terms of scaling law. This exposes the price for being well conditioned. We also show quantitative results with historical VIX data to illustrate the performance of our two well-conditioned estimators.

We propose a new estimation method for the spatial blind source separation model. The new estimation is based on an eigenanalysis of a positive definite matrix defined in terms of multiple spatial local covariance matrices, and, therefore, can handle moderately high-dimensional random fields. The consistency of the estimated mixing matrix is established with explicit error rates even when the eigen-gap decays to zero slowly. The proposed method is illustrated via both simulation and a real data example.

Optimal experimental design (OED) plays an important role in the problem of identifying uncertainty with limited experimental data. In many applications, we seek to minimize the uncertainty of a predicted quantity of interest (QoI) based on the solution of the inverse problem, rather than the inversion model parameter itself. In these scenarios, we develop an efficient method for goal-oriented optimal experimental design (GOOED) for large-scale Bayesian linear inverse problem that finds sensor locations to maximize the expected information gain (EIG) for a predicted QoI. By deriving a new formula to compute the EIG, exploiting low-rank structures of two appropriate operators, we are able to employ an online-offline decomposition scheme and a swapping greedy algorithm to maximize the EIG at a cost measured in model solutions that is independent of the problem dimensions. We provide detailed error analysis of the approximated EIG, and demonstrate the efficiency, accuracy, and both data- and parameter-dimension independence of the proposed algorithm for a contaminant transport inverse problem with infinite-dimensional parameter field.

In this paper we analyze the Schwarz alternating method for unconstrained elliptic optimal control problems. We discuss the convergence properties of the method in the continuous case first and then apply the arguments to the finite difference discretization case. In both cases, we prove that the Schwarz alternating method is convergent if its counterpart for an elliptic equation is convergent. Meanwhile, the convergence rate of the method for the elliptic equation under the maximum norm also gives a uniform upper bound (with respect to the regularization parameter $\alpha$) of the convergence rate of the method for the optimal control problem under the maximum norm of proper error merit functions in the continuous case or vectors in the discrete case. Our numerical results corroborate our theoretical results and show that with $\alpha$ decreasing to zero, the method will converge faster. We also give some exposition of this phenomenon.

We study the off-policy evaluation (OPE) problem in reinforcement learning with linear function approximation, which aims to estimate the value function of a target policy based on the offline data collected by a behavior policy. We propose to incorporate the variance information of the value function to improve the sample efficiency of OPE. More specifically, for time-inhomogeneous episodic linear Markov decision processes (MDPs), we propose an algorithm, VA-OPE, which uses the estimated variance of the value function to reweight the Bellman residual in Fitted Q-Iteration. We show that our algorithm achieves a tighter error bound than the best-known result. We also provide a fine-grained characterization of the distribution shift between the behavior policy and the target policy. Extensive numerical experiments corroborate our theory.

We study the problem of learning in the stochastic shortest path (SSP) setting, where an agent seeks to minimize the expected cost accumulated before reaching a goal state. We design a novel model-based algorithm EB-SSP that carefully skews the empirical transitions and perturbs the empirical costs with an exploration bonus to guarantee both optimism and convergence of the associated value iteration scheme. We prove that EB-SSP achieves the minimax regret rate $\widetilde{O}(B_{\star} \sqrt{S A K})$, where $K$ is the number of episodes, $S$ is the number of states, $A$ is the number of actions and $B_{\star}$ bounds the expected cumulative cost of the optimal policy from any state, thus closing the gap with the lower bound. Interestingly, EB-SSP obtains this result while being parameter-free, i.e., it does not require any prior knowledge of $B_{\star}$, nor of $T_{\star}$ which bounds the expected time-to-goal of the optimal policy from any state. Furthermore, we illustrate various cases (e.g., positive costs, or general costs when an order-accurate estimate of $T_{\star}$ is available) where the regret only contains a logarithmic dependence on $T_{\star}$, thus yielding the first horizon-free regret bound beyond the finite-horizon MDP setting.

In this work, we consider the distributed optimization of non-smooth convex functions using a network of computing units. We investigate this problem under two regularity assumptions: (1) the Lipschitz continuity of the global objective function, and (2) the Lipschitz continuity of local individual functions. Under the local regularity assumption, we provide the first optimal first-order decentralized algorithm called multi-step primal-dual (MSPD) and its corresponding optimal convergence rate. A notable aspect of this result is that, for non-smooth functions, while the dominant term of the error is in $O(1/\sqrt{t})$, the structure of the communication network only impacts a second-order term in $O(1/t)$, where $t$ is time. In other words, the error due to limits in communication resources decreases at a fast rate even in the case of non-strongly-convex objective functions. Under the global regularity assumption, we provide a simple yet efficient algorithm called distributed randomized smoothing (DRS) based on a local smoothing of the objective function, and show that DRS is within a $d^{1/4}$ multiplicative factor of the optimal convergence rate, where $d$ is the underlying dimension.

In this paper, we study the optimal convergence rate for distributed convex optimization problems in networks. We model the communication restrictions imposed by the network as a set of affine constraints and provide optimal complexity bounds for four different setups, namely: the function $F(\xb) \triangleq \sum_{i=1}^{m}f_i(\xb)$ is strongly convex and smooth, either strongly convex or smooth or just convex. Our results show that Nesterov's accelerated gradient descent on the dual problem can be executed in a distributed manner and obtains the same optimal rates as in the centralized version of the problem (up to constant or logarithmic factors) with an additional cost related to the spectral gap of the interaction matrix. Finally, we discuss some extensions to the proposed setup such as proximal friendly functions, time-varying graphs, improvement of the condition numbers.