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We present an extension of the summation-by-parts (SBP) framework to tensor-product spectral-element operators in collapsed coordinates. The proposed approach enables the construction of provably stable discretizations of arbitrary order which combine the geometric flexibility of unstructured triangular and tetrahedral meshes with the efficiency of sum-factorization algorithms. Specifically, a methodology is developed for constructing triangular and tetrahedral spectral-element operators of any order which possess the SBP property (i.e. satisfying a discrete analogue of integration by parts) as well as a tensor-product decomposition. Such operators are then employed within the context of discontinuous spectral-element methods based on nodal expansions collocated at the tensor-product quadrature nodes as well as modal expansions employing Proriol-Koornwinder-Dubiner polynomials, the latter approach resolving the time step limitation associated with the singularity of the collapsed coordinate transformation. Energy-stable formulations for curvilinear meshes are obtained using a skew-symmetric splitting of the metric terms, and a weight-adjusted approximation is used to efficiently invert the curvilinear modal mass matrix. The proposed schemes are compared to those using non-tensorial multidimensional SBP operators, and are found to offer comparable accuracy to such schemes in the context of smooth linear advection problems on curved meshes, but at a reduced computational cost for higher polynomial degrees.

We consider minimizing functions for which it is expensive to compute the (possibly stochastic) gradient. Such functions are prevalent in reinforcement learning, imitation learning and adversarial training. Our target optimization framework uses the (expensive) gradient computation to construct surrogate functions in a \emph{target space} (e.g. the logits output by a linear model for classification) that can be minimized efficiently. This allows for multiple parameter updates to the model, amortizing the cost of gradient computation. In the full-batch setting, we prove that our surrogate is a global upper-bound on the loss, and can be (locally) minimized using a black-box optimization algorithm. We prove that the resulting majorization-minimization algorithm ensures convergence to a stationary point of the loss. Next, we instantiate our framework in the stochastic setting and propose the $SSO$ algorithm, which can be viewed as projected stochastic gradient descent in the target space. This connection enables us to prove theoretical guarantees for $SSO$ when minimizing convex functions. Our framework allows the use of standard stochastic optimization algorithms to construct surrogates which can be minimized by any deterministic optimization method. To evaluate our framework, we consider a suite of supervised learning and imitation learning problems. Our experiments indicate the benefits of target optimization and the effectiveness of $SSO$.

Stochastic gradient descent (SGD) has become a cornerstone of neural network optimization, yet the noise introduced by SGD is often assumed to be uncorrelated over time, despite the ubiquity of epoch-based training. In this work, we challenge this assumption and investigate the effects of epoch-based noise correlations on the stationary distribution of discrete-time SGD with momentum, limited to a quadratic loss. Our main contributions are twofold: first, we calculate the exact autocorrelation of the noise for training in epochs under the assumption that the noise is independent of small fluctuations in the weight vector; second, we explore the influence of correlations introduced by the epoch-based learning scheme on SGD dynamics. We find that for directions with a curvature greater than a hyperparameter-dependent crossover value, the results for uncorrelated noise are recovered. However, for relatively flat directions, the weight variance is significantly reduced. We provide an intuitive explanation for these results based on a crossover between correlation times, contributing to a deeper understanding of the dynamics of SGD in the presence of epoch-based noise correlations.

We show that the two-stage minimum description length (MDL) criterion widely used to estimate linear change-point (CP) models corresponds to the marginal likelihood of a Bayesian model with a specific class of prior distributions. This allows results from the frequentist and Bayesian paradigms to be bridged together. Thanks to this link, one can rely on the consistency of the number and locations of the estimated CPs and the computational efficiency of frequentist methods, and obtain a probability of observing a CP at a given time, compute model posterior probabilities, and select or combine CP methods via Bayesian posteriors. Furthermore, we adapt several CP methods to take advantage of the MDL probabilistic representation. Based on simulated data, we show that the adapted CP methods can improve structural break detection compared to state-of-the-art approaches. Finally, we empirically illustrate the usefulness of combining CP detection methods when dealing with long time series and forecasting.

In financial engineering, prices of financial products are computed approximately many times each trading day with (slightly) different parameters in each calculation. In many financial models such prices can be approximated by means of Monte Carlo (MC) simulations. To obtain a good approximation the MC sample size usually needs to be considerably large resulting in a long computing time to obtain a single approximation. In this paper we introduce a new approximation strategy for parametric approximation problems including the parametric financial pricing problems described above. A central aspect of the approximation strategy proposed in this article is to combine MC algorithms with machine learning techniques to, roughly speaking, learn the random variables (LRV) in MC simulations. In other words, we employ stochastic gradient descent (SGD) optimization methods not to train parameters of standard artificial neural networks (ANNs) but to learn random variables appearing in MC approximations. We numerically test the LRV strategy on various parametric problems with convincing results when compared with standard MC simulations, Quasi-Monte Carlo simulations, SGD-trained shallow ANNs, and SGD-trained deep ANNs. Our numerical simulations strongly indicate that the LRV strategy might be capable to overcome the curse of dimensionality in the $L^\infty$-norm in several cases where the standard deep learning approach has been proven not to be able to do so. This is not a contradiction to lower bounds established in the scientific literature because this new LRV strategy is outside of the class of algorithms for which lower bounds have been established in the scientific literature. The proposed LRV strategy is of general nature and not only restricted to the parametric financial pricing problems described above, but applicable to a large class of approximation problems.

We consider the point-to-point lossy coding for computing and channel coding problems with two-sided information. We first unify these problems by considering a new generalized problem. Then we develop graph-based characterizations and derive interesting reductions through explicit graph operations, which reduce the number of decision variables. After that, we design alternating optimization algorithms for the unified problems, so that numerical computations for both the source and channel problems are covered. With the help of extra root-finding techniques, proper multiplier update strategies are developed. Thus our algorithms can compute the problems for a given distortion or cost constraint and the convergence can be proved. Also, extra heuristic deflation techniques are introduced which largely reduce the computational time. Numerical results show the accuracy and efficiency of our algorithms.

The theory of Koopman operators allows to deploy non-parametric machine learning algorithms to predict and analyze complex dynamical systems. Estimators such as principal component regression (PCR) or reduced rank regression (RRR) in kernel spaces can be shown to provably learn Koopman operators from finite empirical observations of the system's time evolution. Scaling these approaches to very long trajectories is a challenge and requires introducing suitable approximations to make computations feasible. In this paper, we boost the efficiency of different kernel-based Koopman operator estimators using random projections (sketching). We derive, implement and test the new "sketched" estimators with extensive experiments on synthetic and large-scale molecular dynamics datasets. Further, we establish non asymptotic error bounds giving a sharp characterization of the trade-offs between statistical learning rates and computational efficiency. Our empirical and theoretical analysis shows that the proposed estimators provide a sound and efficient way to learn large scale dynamical systems. In particular our experiments indicate that the proposed estimators retain the same accuracy of PCR or RRR, while being much faster.

We consider the problem of continuous-time policy evaluation. This consists in learning through observations the value function associated with an uncontrolled continuous-time stochastic dynamic and a reward function. We propose two original variants of the well-known TD(0) method using vanishing time steps. One is model-free and the other is model-based. For both methods, we prove theoretical convergence rates that we subsequently verify through numerical simulations. Alternatively, those methods can be interpreted as novel reinforcement learning approaches for approximating solutions of linear PDEs (partial differential equations) or linear BSDEs (backward stochastic differential equations).

Accurate probabilistic predictions are essential for optimal decision making. While neural network miscalibration has been studied primarily in classification, we investigate this in the less-explored domain of regression. We conduct the largest empirical study to date to assess the probabilistic calibration of neural networks. We also analyze the performance of recalibration, conformal, and regularization methods to enhance probabilistic calibration. Additionally, we introduce novel differentiable recalibration and regularization methods, uncovering new insights into their effectiveness. Our findings reveal that regularization methods offer a favorable tradeoff between calibration and sharpness. Post-hoc methods exhibit superior probabilistic calibration, which we attribute to the finite-sample coverage guarantee of conformal prediction. Furthermore, we demonstrate that quantile recalibration can be considered as a specific case of conformal prediction. Our study is fully reproducible and implemented in a common code base for fair comparisons.

Selecting hyperparameters in deep learning greatly impacts its effectiveness but requires manual effort and expertise. Recent works show that Bayesian model selection with Laplace approximations can allow to optimize such hyperparameters just like standard neural network parameters using gradients and on the training data. However, estimating a single hyperparameter gradient requires a pass through the entire dataset, limiting the scalability of such algorithms. In this work, we overcome this issue by introducing lower bounds to the linearized Laplace approximation of the marginal likelihood. In contrast to previous estimators, these bounds are amenable to stochastic-gradient-based optimization and allow to trade off estimation accuracy against computational complexity. We derive them using the function-space form of the linearized Laplace, which can be estimated using the neural tangent kernel. Experimentally, we show that the estimators can significantly accelerate gradient-based hyperparameter optimization.