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We determine the exact minimax rate of a Gaussian sequence model under bounded convex constraints, purely in terms of the local geometry of the given constraint set $K$. Our main result shows that the minimax risk (up to constant factors) under the squared $L_2$ loss is given by $\epsilon^{*2} \wedge \operatorname{diam}(K)^2$ with \begin{align*} \epsilon^* = \sup \bigg\{\epsilon : \frac{\epsilon^2}{\sigma^2} \leq \log M^{\operatorname{loc}}(\epsilon)\bigg\}, \end{align*} where $\log M^{\operatorname{loc}}(\epsilon)$ denotes the local entropy of the set $K$, and $\sigma^2$ is the variance of the noise. We utilize our abstract result to re-derive known minimax rates for some special sets $K$ such as hyperrectangles, ellipses, and more generally quadratically convex orthosymmetric sets. Finally, we extend our results to the unbounded case with known $\sigma^2$ to show that the minimax rate in that case is $\epsilon^{*2}$.

Many of the causal discovery methods rely on the faithfulness assumption to guarantee asymptotic correctness. However, the assumption can be approximately violated in many ways, leading to sub-optimal solutions. Although there is a line of research in Bayesian network structure learning that focuses on weakening the assumption, such as exact search methods with well-defined score functions, they do not scale well to large graphs. In this work, we introduce several strategies to improve the scalability of exact score-based methods in the linear Gaussian setting. In particular, we develop a super-structure estimation method based on the support of inverse covariance matrix which requires assumptions that are strictly weaker than faithfulness, and apply it to restrict the search space of exact search. We also propose a local search strategy that performs exact search on the local clusters formed by each variable and its neighbors within two hops in the super-structure. Numerical experiments validate the efficacy of the proposed procedure, and demonstrate that it scales up to hundreds of nodes with a high accuracy.

The s-Club problem asks, for a given undirected graph $G$, whether $G$ contains a vertex set $S$ of size at least $k$ such that $G[S]$, the subgraph of $G$ induced by $S$, has diameter at most $s$. We consider variants of $s$-Club where one additionally demands that each vertex of $G[S]$ is contained in at least $\ell$ triangles in $G[S]$, that each edge of $G[S]$ is contained in at least $\ell$~triangles in $G[S]$, or that $S$ contains a given set $W$ of seed vertices. We show that in general these variants are W[1]-hard when parameterized by the solution size $k$, making them significantly harder than the unconstrained $s$-Club problem. On the positive side, we obtain some FPT algorithms for the case when $\ell=1$ and for the case when $G[W]$, the graph induced by the set of seed vertices, is a clique.

The study on the implicit regularization induced by gradient-based optimization is a longstanding pursuit. In the present paper, we characterize the implicit regularization of momentum gradient descent (MGD) with early stopping by comparing with the explicit $\ell_2$-regularization (ridge). In details, we study MGD in the continuous-time view, so-called momentum gradient flow (MGF), and show that its tendency is closer to ridge than the gradient descent (GD) [Ali et al., 2019] for least squares regression. Moreover, we prove that, under the calibration $t=\sqrt{2/\lambda}$, where $t$ is the time parameter in MGF and $\lambda$ is the tuning parameter in ridge regression, the risk of MGF is no more than 1.54 times that of ridge. In particular, the relative Bayes risk of MGF to ridge is between 1 and 1.035 under the optimal tuning. The numerical experiments support our theoretical results strongly.

We construct a space-time parallel method for solving parabolic partial differential equations by coupling the Parareal algorithm in time with overlapping domain decomposition in space. The goal is to obtain a discretization consisting of "local" problems that can be solved on parallel computers efficiently. However, this introduces significant sources of error that must be evaluated. Reformulating the original Parareal algorithm as a variational method and implementing a finite element discretization in space enables an adjoint-based a posteriori error analysis to be performed. Through an appropriate choice of adjoint problems and residuals the error analysis distinguishes between errors arising due to the temporal and spatial discretizations, as well as between the errors arising due to incomplete Parareal iterations and incomplete iterations of the domain decomposition solver. We first develop an error analysis for the Parareal method applied to parabolic partial differential equations, and then refine this analysis to the case where the associated spatial problems are solved using overlapping domain decomposition. These constitute our Time Parallel Algorithm (TPA) and Space-Time Parallel Algorithm (STPA) respectively. Numerical experiments demonstrate the accuracy of the estimator for both algorithms and the iterations between distinct components of the error.

Despite their overwhelming capacity to overfit, deep neural networks trained by specific optimization algorithms tend to generalize well to unseen data. Recently, researchers explained it by investigating the implicit regularization effect of optimization algorithms. A remarkable progress is the work (Lyu&Li, 2019), which proves gradient descent (GD) maximizes the margin of homogeneous deep neural networks. Except GD, adaptive algorithms such as AdaGrad, RMSProp and Adam are popular owing to their rapid training process. However, theoretical guarantee for the generalization of adaptive optimization algorithms is still lacking. In this paper, we study the implicit regularization of adaptive optimization algorithms when they are optimizing the logistic loss on homogeneous deep neural networks. We prove that adaptive algorithms that adopt exponential moving average strategy in conditioner (such as Adam and RMSProp) can maximize the margin of the neural network, while AdaGrad that directly sums historical squared gradients in conditioner can not. It indicates superiority on generalization of exponential moving average strategy in the design of the conditioner. Technically, we provide a unified framework to analyze convergent direction of adaptive optimization algorithms by constructing novel adaptive gradient flow and surrogate margin. Our experiments can well support the theoretical findings on convergent direction of adaptive optimization algorithms.

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.

This paper aims to explore models based on the extreme gradient boosting (XGBoost) approach for business risk classification. Feature selection (FS) algorithms and hyper-parameter optimizations are simultaneously considered during model training. The five most commonly used FS methods including weight by Gini, weight by Chi-square, hierarchical variable clustering, weight by correlation, and weight by information are applied to alleviate the effect of redundant features. Two hyper-parameter optimization approaches, random search (RS) and Bayesian tree-structured Parzen Estimator (TPE), are applied in XGBoost. The effect of different FS and hyper-parameter optimization methods on the model performance are investigated by the Wilcoxon Signed Rank Test. The performance of XGBoost is compared to the traditionally utilized logistic regression (LR) model in terms of classification accuracy, area under the curve (AUC), recall, and F1 score obtained from the 10-fold cross validation. Results show that hierarchical clustering is the optimal FS method for LR while weight by Chi-square achieves the best performance in XG-Boost. Both TPE and RS optimization in XGBoost outperform LR significantly. TPE optimization shows a superiority over RS since it results in a significantly higher accuracy and a marginally higher AUC, recall and F1 score. Furthermore, XGBoost with TPE tuning shows a lower variability than the RS method. Finally, the ranking of feature importance based on XGBoost enhances the model interpretation. Therefore, XGBoost with Bayesian TPE hyper-parameter optimization serves as an operative while powerful approach for business risk modeling.

We study the problem of training deep neural networks with Rectified Linear Unit (ReLU) activiation function using gradient descent and stochastic gradient descent. In particular, we study the binary classification problem and show that for a broad family of loss functions, with proper random weight initialization, both gradient descent and stochastic gradient descent can find the global minima of the training loss for an over-parameterized deep ReLU network, under mild assumption on the training data. The key idea of our proof is that Gaussian random initialization followed by (stochastic) gradient descent produces a sequence of iterates that stay inside a small perturbation region centering around the initial weights, in which the empirical loss function of deep ReLU networks enjoys nice local curvature properties that ensure the global convergence of (stochastic) gradient descent. Our theoretical results shed light on understanding the optimization of deep learning, and pave the way to study the optimization dynamics of training modern deep neural networks.

We develop an approach to risk minimization and stochastic optimization that provides a convex surrogate for variance, allowing near-optimal and computationally efficient trading between approximation and estimation error. Our approach builds off of techniques for distributionally robust optimization and Owen's empirical likelihood, and we provide a number of finite-sample and asymptotic results characterizing the theoretical performance of the estimator. In particular, we show that our procedure comes with certificates of optimality, achieving (in some scenarios) faster rates of convergence than empirical risk minimization by virtue of automatically balancing bias and variance. We give corroborating empirical evidence showing that in practice, the estimator indeed trades between variance and absolute performance on a training sample, improving out-of-sample (test) performance over standard empirical risk minimization for a number of classification problems.