Gradient-enhanced Kriging (GE-Kriging) is a well-established surrogate modelling technique for approximating expensive computational models. However, it tends to get impractical for high-dimensional problems due to the large inherent correlation matrix and the associated high-dimensional hyper-parameter tuning problem. To address these issues, we propose a new method in this paper, called sliced GE-Kriging (SGE-Kriging) for reducing both the size of the correlation matrix and the number of hyper-parameters. Firstly, we perform a derivative-based global sensitivity analysis to detect the relative importance of each input variable with respect to model response. Then, we propose to split the training sample set into multiple slices, and invoke Bayes' theorem to approximate the full likelihood function via a sliced likelihood function, in which multiple small correlation matrices are utilized to describe the correlation of the sample set. Additionally, we replace the original high-dimensional hyper-parameter tuning problem with a low-dimensional counterpart by learning the relationship between the hyper-parameters and the global sensitivity indices. Finally, we validate SGE-Kriging by means of numerical experiments with several benchmarks problems. The results show that the SGE-Kriging model features an accuracy and robustness that is comparable to the standard one but comes at much less training costs. The benefits are most evident in high-dimensional problems.
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This work considers the low-rank approximation of a matrix $A(t)$ depending on a parameter $t$ in a compact set $D \subset \mathbb{R}^d$. Application areas that give rise to such problems include computational statistics and dynamical systems. Randomized algorithms are an increasingly popular approach for performing low-rank approximation and they usually proceed by multiplying the matrix with random dimension reduction matrices (DRMs). Applying such algorithms directly to $A(t)$ would involve different, independent DRMs for every $t$, which is not only expensive but also leads to inherently non-smooth approximations. In this work, we propose to use constant DRMs, that is, $A(t)$ is multiplied with the same DRM for every $t$. The resulting parameter-dependent extensions of two popular randomized algorithms, the randomized singular value decomposition and the generalized Nystr\"{o}m method, are computationally attractive, especially when $A(t)$ admits an affine linear decomposition with respect to $t$. We perform a probabilistic analysis for both algorithms, deriving bounds on the expected value as well as failure probabilities for the $L^2$ approximation error when using Gaussian random DRMs. Both, the theoretical results and numerical experiments, show that the use of constant DRMs does not impair their effectiveness; our methods reliably return quasi-best low-rank approximations.
We consider a personalized pricing problem in which we have data consisting of feature information, historical pricing decisions, and binary realized demand. The goal is to perform off-policy evaluation for a new personalized pricing policy that maps features to prices. Methods based on inverse propensity weighting (including doubly robust methods) for off-policy evaluation may perform poorly when the logging policy has little exploration or is deterministic, which is common in pricing applications. Building on the balanced policy evaluation framework of Kallus (2018), we propose a new approach tailored to pricing applications. The key idea is to compute an estimate that minimizes the worst-case mean squared error or maximizes a worst-case lower bound on policy performance, where in both cases the worst-case is taken with respect to a set of possible revenue functions. We establish theoretical convergence guarantees and empirically demonstrate the advantage of our approach using a real-world pricing dataset.
The remarkable successes of neural networks in a huge variety of inverse problems have fueled their adoption in disciplines ranging from medical imaging to seismic analysis over the past decade. However, the high dimensionality of such inverse problems has simultaneously left current theory, which predicts that networks should scale exponentially in the dimension of the problem, unable to explain why the seemingly small networks used in these settings work as well as they do in practice. To reduce this gap between theory and practice, we provide a general method for bounding the complexity required for a neural network to approximate a H\"older (or uniformly) continuous function defined on a high-dimensional set with a low-complexity structure. The approach is based on the observation that the existence of a Johnson-Lindenstrauss embedding $A\in\mathbb{R}^{d\times D}$ of a given high-dimensional set $S\subset\mathbb{R}^D$ into a low dimensional cube $[-M,M]^d$ implies that for any H\"older (or uniformly) continuous function $f:S\to\mathbb{R}^p$, there exists a H\"older (or uniformly) continuous function $g:[-M,M]^d\to\mathbb{R}^p$ such that $g(Ax)=f(x)$ for all $x\in S$. Hence, if one has a neural network which approximates $g:[-M,M]^d\to\mathbb{R}^p$, then a layer can be added that implements the JL embedding $A$ to obtain a neural network that approximates $f:S\to\mathbb{R}^p$. By pairing JL embedding results along with results on approximation of H\"older (or uniformly) continuous functions by neural networks, one then obtains results which bound the complexity required for a neural network to approximate H\"older (or uniformly) continuous functions on high dimensional sets. The end result is a general theoretical framework which can then be used to better explain the observed empirical successes of smaller networks in a wider variety of inverse problems than current theory allows.
We consider a global representation of a regression or classification function by decomposing it into the sum of main and interaction components of arbitrary order. We propose a new identification constraint that allows for the extraction of interventional SHAP values and partial dependence plots, thereby unifying local and global explanations. With our proposed identification, a feature's partial dependence plot corresponds to the main effect term plus the intercept. The interventional SHAP value of feature $k$ is a weighted sum of the main component and all interaction components that include $k$, with the weights given by the reciprocal of the component's dimension. This brings a new perspective to local explanations such as SHAP values which were previously motivated by game theory only. We show that the decomposition can be used to reduce direct and indirect bias by removing all components that include a protected feature. Lastly, we motivate a new measure of feature importance. In principle, our proposed functional decomposition can be applied to any machine learning model, but exact calculation is only feasible for low-dimensional structures or ensembles of those. We provide an algorithm and efficient implementation for gradient-boosted trees (xgboost) and random planted forest. Conducted experiments suggest that our method provides meaningful explanations and reveals interactions of higher orders. The proposed methods are implemented in an R package, available at \url{//github.com/PlantedML/glex}.
Normalizing Flows have emerged as a powerful brand of generative models, as they not only allow for efficient sampling of complicated target distributions, but also deliver density estimation by construction. We propose here an in-depth comparison of coupling and autoregressive flows, both of the affine and rational quadratic spline type, considering four different architectures: Real-valued Non-Volume Preserving (RealNVP), Masked Autoregressive Flow (MAF), Coupling Rational Quadratic Spline (C-RQS), and Autoregressive Rational Quadratic Spline (A-RQS). We focus on different target distributions of increasing complexity with dimensionality ranging from 4 to 1000. The performances are discussed in terms of different figures of merit: the one-dimensional Wasserstein distance, the one-dimensional Kolmogorov-Smirnov test, the Frobenius norm of the difference between correlation matrices, and the training time. Our results indicate that the A-RQS algorithm stands out both in terms of accuracy and training speed. Nonetheless, all the algorithms are generally able, without much fine-tuning, to learn complex distributions with limited training data and in a reasonable time, of the order of hours on a Tesla V100 GPU. The only exception is the C-RQS, which takes significantly longer to train, and does not always provide good accuracy. All algorithms have been implemented using TensorFlow2 and TensorFlow Probability and made available on GitHub.
We study the scaling limits of stochastic gradient descent (SGD) with constant step-size in the high-dimensional regime. We prove limit theorems for the trajectories of summary statistics (i.e., finite-dimensional functions) of SGD as the dimension goes to infinity. Our approach allows one to choose the summary statistics that are tracked, the initialization, and the step-size. It yields both ballistic (ODE) and diffusive (SDE) limits, with the limit depending dramatically on the former choices. We show a critical scaling regime for the step-size, below which the effective ballistic dynamics matches gradient flow for the population loss, but at which, a new correction term appears which changes the phase diagram. About the fixed points of this effective dynamics, the corresponding diffusive limits can be quite complex and even degenerate. We demonstrate our approach on popular examples including estimation for spiked matrix and tensor models and classification via two-layer networks for binary and XOR-type Gaussian mixture models. These examples exhibit surprising phenomena including multimodal timescales to convergence as well as convergence to sub-optimal solutions with probability bounded away from zero from random (e.g., Gaussian) initializations. At the same time, we demonstrate the benefit of overparametrization by showing that the latter probability goes to zero as the second layer width grows.
This paper presents a new method for solving an orienteering problem (OP) by breaking it down into two parts: a knapsack problem (KP) and a traveling salesman problem (TSP). A KP solver is responsible for picking nodes, while a TSP solver is responsible for designing the proper path and assisting the KP solver in judging constraint violations. To address constraints, we propose a dual-population coevolutionary algorithm (DPCA) as the KP solver, which simultaneously maintains both feasible and infeasible populations. A dynamic pointer network (DYPN) is introduced as the TSP solver, which takes city locations as inputs and immediately outputs a permutation of nodes. The model, which is trained by reinforcement learning, can capture both the structural and dynamic patterns of the given problem. The model can generalize to other instances with different scales and distributions. Experimental results show that the proposed algorithm can outperform conventional approaches in terms of training, inference, and generalization ability.
We study the power of uniform sampling for $k$-Median in various metric spaces. We relate the query complexity for approximating $k$-Median, to a key parameter of the dataset, called the balancedness $\beta \in (0, 1]$ (with $1$ being perfectly balanced). We show that any algorithm must make $\Omega(1 / \beta)$ queries to the point set in order to achieve $O(1)$-approximation for $k$-Median. This particularly implies existing constructions of coresets, a popular data reduction technique, cannot be query-efficient. On the other hand, we show a simple uniform sample of $\mathrm{poly}(k \epsilon^{-1} \beta^{-1})$ points suffices for $(1 + \epsilon)$-approximation for $k$-Median for various metric spaces, which nearly matches the lower bound. We conduct experiments to verify that in many real datasets, the balancedness parameter is usually well bounded, and that the uniform sampling performs consistently well even for the case with moderately large balancedness, which justifies that uniform sampling is indeed a viable approach for solving $k$-Median.
We study the problem of deployment efficient reinforcement learning (RL) with linear function approximation under the \emph{reward-free} exploration setting. This is a well-motivated problem because deploying new policies is costly in real-life RL applications. Under the linear MDP setting with feature dimension $d$ and planning horizon $H$, we propose a new algorithm that collects at most $\widetilde{O}(\frac{d^2H^5}{\epsilon^2})$ trajectories within $H$ deployments to identify $\epsilon$-optimal policy for any (possibly data-dependent) choice of reward functions. To the best of our knowledge, our approach is the first to achieve optimal deployment complexity and optimal $d$ dependence in sample complexity at the same time, even if the reward is known ahead of time. Our novel techniques include an exploration-preserving policy discretization and a generalized G-optimal experiment design, which could be of independent interest. Lastly, we analyze the related problem of regret minimization in low-adaptive RL and provide information-theoretic lower bounds for switching cost and batch complexity.
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.
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