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In this contribution, we are concerned with parameter optimization problems that are constrained by multiscale PDE state equations. As an efficient numerical solution approach for such problems, we introduce and analyze a new relaxed and localized trust-region reduced basis method. Localization is obtained based on a Petrov-Galerkin localized orthogonal decomposition method and its recently introduced two-scale reduced basis approximation. We derive efficient localizable a posteriori error estimates for the optimality system, as well as for the two-scale reduced objective functional. While the relaxation of the outer trust-region optimization loop still allows for a rigorous convergence result, the resulting method converges much faster due to larger step sizes in the initial phase of the iterative algorithms. The resulting algorithm is parallelized in order to take advantage of the localization. Numerical experiments are given for a multiscale thermal block benchmark problem. The experiments demonstrate the efficiency of the approach, particularly for large scale problems, where methods based on traditional finite element approximation schemes are prohibitive or fail entirely.

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Domination problems in general can capture situations in which some entities have an effect on other entities (and sometimes on themselves). The usual goal is to select a minimum number of entities that can influence a target group of entities or to influence a maximum number of target entities with a certain number of available influencers. In this work, we focus on the distinction between \textit{internal} and \textit{external} domination in the respective maximization problem. In particular, a dominator can dominate its entire neighborhood in a graph, internally dominating itself, while those of its neighbors which are not dominators themselves are externally dominated. We study the problem of maximizing the external domination that a given number of dominators can yield and we present a 0.5307-approximation algorithm for this problem. Moreover, our methods provide a framework for approximating a number of problems that can be cast in terms of external domination. In particular, we observe that an interesting interpretation of the maximum coverage problem can capture a new problem in elections, in which we want to maximize the number of \textit{externally represented} voters. We study this problem in two different settings, namely Non-Secrecy and Rational-Candidate, and provide approximability analysis for two alternative approaches; our analysis reveals, among other contributions, that an earlier resource allocation algorithm is, in fact, a 0.462-approximation algorithm for maximum external domination in directed graphs.

We present in this paper the results of a research motivated by the need of a very fast solution of thermal flow in solar receivers. These receivers are composed by a large number of parallel pipes with the same geometry. We have introduced a reduced Schwarz algorithm that skips the computation in a large part of the pipes. The computation of the temperature in the skep domain is replaced by a reduced mapping that provides the transmission conditions. This reduced mapping is computed in an off-line stage. We have performed an error analysis of the reduced Schwarz algorithm, proving that the error is bounded in terms of the linearly decreasing error of the standard Schwarz algorithm, plus the error stemming from the reduction of the trace mapping. The last error is asymptotically dominant in the Schwarz iterative process. We obtain $L^2$ errors below $2\%$ with relatively small overlapping lengths.

We introduce the Laplace neural operator (LNO), which leverages the Laplace transform to decompose the input space. Unlike the Fourier Neural Operator (FNO), LNO can handle non-periodic signals, account for transient responses, and exhibit exponential convergence. LNO incorporates the pole-residue relationship between the input and the output space, enabling greater interpretability and improved generalization ability. Herein, we demonstrate the superior approximation accuracy of a single Laplace layer in LNO over four Fourier modules in FNO in approximating the solutions of three ODEs (Duffing oscillator, driven gravity pendulum, and Lorenz system) and three PDEs (Euler-Bernoulli beam, diffusion equation, and reaction-diffusion system). Notably, LNO outperforms FNO in capturing transient responses in undamped scenarios. For the linear Euler-Bernoulli beam and diffusion equation, LNO's exact representation of the pole-residue formulation yields significantly better results than FNO. For the nonlinear reaction-diffusion system, LNO's errors are smaller than those of FNO, demonstrating the effectiveness of using system poles and residues as network parameters for operator learning. Overall, our results suggest that LNO represents a promising new approach for learning neural operators that map functions between infinite-dimensional spaces.

This paper is concerned with the problem of policy evaluation with linear function approximation in discounted infinite horizon Markov decision processes. We investigate the sample complexities required to guarantee a predefined estimation error of the best linear coefficients for two widely-used policy evaluation algorithms: the temporal difference (TD) learning algorithm and the two-timescale linear TD with gradient correction (TDC) algorithm. In both the on-policy setting, where observations are generated from the target policy, and the off-policy setting, where samples are drawn from a behavior policy potentially different from the target policy, we establish the first sample complexity bound with high-probability convergence guarantee that attains the optimal dependence on the tolerance level. We also exhihit an explicit dependence on problem-related quantities, and show in the on-policy setting that our upper bound matches the minimax lower bound on crucial problem parameters, including the choice of the feature maps and the problem dimension.

We provide rigorous theoretical bounds for Anderson acceleration (AA) that allow for efficient approximate residual calculations in AA, which in turn reduce computational time and memory storage while maintaining convergence. Specifically, we propose a reduced variant of AA, which consists in projecting the least-squares used to compute the Anderson mixing onto a subspace of reduced dimension. The dimensionality of this subspace adapts dynamically at each iteration as prescribed by computable heuristic quantities guided by rigorous theoretical error bounds. The use of heuristics to monitor the error introduced by approximate calculations, combined with the check on monotonicity of the convergence, ensures the convergence of the numerical scheme within a prescribed tolerance threshold on the residual. We numerically show and assess the performance of AA with approximate calculations on: (i) linear deterministic fixed-point iterations arising from the Richardson's scheme to solve linear systems with open-source benchmark matrices with various preconditioners and (ii) non-linear deterministic fixed-point iterations arising from non-linear time-dependent Boltzmann equations.

In this paper, we study the predict-then-optimize problem where the output of a machine learning prediction task is used as the input of some downstream optimization problem, say, the objective coefficient vector of a linear program. The problem is also known as predictive analytics or contextual linear programming. The existing approaches largely suffer from either (i) optimization intractability (a non-convex objective function)/statistical inefficiency (a suboptimal generalization bound) or (ii) requiring strong condition(s) such as no constraint or loss calibration. We develop a new approach to the problem called \textit{maximum optimality margin} which designs the machine learning loss function by the optimality condition of the downstream optimization. The max-margin formulation enjoys both computational efficiency and good theoretical properties for the learning procedure. More importantly, our new approach only needs the observations of the optimal solution in the training data rather than the objective function, which makes it a new and natural approach to the inverse linear programming problem under both contextual and context-free settings; we also analyze the proposed method under both offline and online settings, and demonstrate its performance using numerical experiments.

Root causes of disease intuitively correspond to root vertices that increase the likelihood of a diagnosis. This description of a root cause nevertheless lacks the rigorous mathematical formulation needed for the development of computer algorithms designed to automatically detect root causes from data. Prior work defined patient-specific root causes of disease using an interventionalist account that only climbs to the second rung of Pearl's Ladder of Causation. In this theoretical piece, we climb to the third rung by proposing a counterfactual definition matching clinical intuition based on fixed factual data alone. We then show how to assign a root causal contribution score to each variable using Shapley values from explainable artificial intelligence. The proposed counterfactual formulation of patient-specific root causes of disease accounts for noisy labels, adapts to disease prevalence and admits fast computation without the need for counterfactual simulation.

This article presents an innovative approach for developing an efficient reduced-order model to study the dispersion of urban air pollutants. The need for real-time air quality monitoring has become increasingly important, given the rise in pollutant emissions due to urbanization and its adverse effects on human health. The proposed methodology involves solving the linear advection-diffusion problem, where the solution of the Reynolds-averaged Navier-Stokes equations gives the convective field. At the same time, the source term consists of an empirical time series. However, the computational requirements of this approach, including microscale spatial resolution, repeated evaluation, and low time scale, necessitate the use of high-performance computing facilities, which can be a bottleneck for real-time monitoring. To address this challenge, a problem-specific methodology was developed that leverages a data-driven approach based on Proper Orthogonal Decomposition with regression (POD-R) coupled with Galerkin projection (POD-G) endorsed with the discrete empirical interpolation method (DEIM). The proposed method employs a feedforward neural network to non-intrusively retrieve the reduced-order convective operator required for online evaluation. The numerical framework was validated on synthetic emissions and real wind measurements. The results demonstrate that the proposed approach significantly reduces the computational burden of the traditional approach and is suitable for real-time air quality monitoring. Overall, the study advances the field of reduced order modeling and highlights the potential of data-driven approaches in environmental modeling and large-scale simulations.

In this paper, we study the problem of optimal data collection for policy evaluation in linear bandits. In policy evaluation, we are given a target policy and asked to estimate the expected reward it will obtain when executed in a multi-armed bandit environment. Our work is the first work that focuses on such optimal data collection strategy for policy evaluation involving heteroscedastic reward noise in the linear bandit setting. We first formulate an optimal design for weighted least squares estimates in the heteroscedastic linear bandit setting that reduces the MSE of the value of the target policy. We then use this formulation to derive the optimal allocation of samples per action during data collection. We then introduce a novel algorithm SPEED (Structured Policy Evaluation Experimental Design) that tracks the optimal design and derive its regret with respect to the optimal design. Finally, we empirically validate that SPEED leads to policy evaluation with mean squared error comparable to the oracle strategy and significantly lower than simply running the target policy.

Non-convex optimization is ubiquitous in modern machine learning. Researchers devise non-convex objective functions and optimize them using off-the-shelf optimizers such as stochastic gradient descent and its variants, which leverage the local geometry and update iteratively. Even though solving non-convex functions is NP-hard in the worst case, the optimization quality in practice is often not an issue -- optimizers are largely believed to find approximate global minima. Researchers hypothesize a unified explanation for this intriguing phenomenon: most of the local minima of the practically-used objectives are approximately global minima. We rigorously formalize it for concrete instances of machine learning problems.

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