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To interpret uncertainty estimates from differentiable probabilistic models, recent work has proposed generating Counterfactual Latent Uncertainty Explanations (CLUEs). However, for a single input, such approaches could output a variety of explanations due to the lack of constraints placed on the explanation. Here we augment the original CLUE approach, to provide what we call $\delta$-CLUE. CLUE indicates $\it{one}$ way to change an input, while remaining on the data manifold, such that the model becomes more confident about its prediction. We instead return a $\it{set}$ of plausible CLUEs: multiple, diverse inputs that are within a $\delta$ ball of the original input in latent space, all yielding confident predictions.

We study the problem of estimating precision matrices in multivariate Gaussian distributions where all partial correlations are nonnegative, also known as multivariate totally positive of order two ($\mathrm{MTP}_2$). Such models have received significant attention in recent years, primarily due to interesting properties, e.g., the maximum likelihood estimator exists with as few as two observations regardless of the underlying dimension. We formulate this problem as a weighted $\ell_1$-norm regularized Gaussian maximum likelihood estimation under $\mathrm{MTP}_2$ constraints. On this direction, we propose a novel projected Newton-like algorithm that incorporates a well-designed approximate Newton direction, which results in our algorithm having the same orders of computation and memory costs as those of first-order methods. We prove that the proposed projected Newton-like algorithm converges to the minimizer of the problem. We further show, both theoretically and experimentally, that the minimizer of our formulation using the weighted $\ell_1$-norm is able to recover the support of the underlying precision matrix correctly without requiring the incoherence condition present in $\ell_1$-norm based methods. Experiments involving synthetic and real-world data demonstrate that our proposed algorithm is significantly more efficient, from a computational time perspective, than the state-of-the-art methods. Finally, we apply our method in financial time-series data, which are well-known for displaying positive dependencies, where we observe a significant performance in terms of modularity value on the learned financial networks.

Until recently, applications of neural networks in machine learning have almost exclusively relied on real-valued networks. It was recently observed, however, that complex-valued neural networks (CVNNs) exhibit superior performance in applications in which the input is naturally complex-valued, such as MRI fingerprinting. While the mathematical theory of real-valued networks has, by now, reached some level of maturity, this is far from true for complex-valued networks. In this paper, we analyze the expressivity of complex-valued networks by providing explicit quantitative error bounds for approximating $C^n$ functions on compact subsets of $\mathbb{C}^d$ by complex-valued neural networks that employ the modReLU activation function, given by $\sigma(z) = \mathrm{ReLU}(|z| - 1) \, \mathrm{sgn} (z)$, which is one of the most popular complex activation functions used in practice. We show that the derived approximation rates are optimal (up to log factors) in the class of modReLU networks with weights of moderate growth.

Let $H$ be a fixed graph. The $H$-Transversal problem, given a graph $G$, asks to remove the smallest number of vertices from $G$ so that $G$ does not contain $H$ as a subgraph. While a simple $|V(H)|$-approximation algorithm exists and is believed to be tight for every $2$-vertex-connected $H$, the best hardness of approximation for any tree was $\Omega(\log |V(H)|)$-inapproximability when $H$ is a star. In this paper, we identify a natural parameter $\Delta$ for every tree $T$ and show that $T$-Transversal is NP-hard to approximate within a factor $(\Delta - 1 -\varepsilon)$ for an arbitrarily small constant $\varepsilon > 0$. As a corollary, we prove that there exists a tree $T$ such that $T$-Transversal is NP-hard to approximate within a factor $\Omega(|V(T)|)$, exponentially improving the best known hardness of approximation for tree transversals.

Unbiased and consistent variance estimators generally do not exist for design-based treatment effect estimators because experimenters never observe more than one potential outcome for any unit. The problem is exacerbated by interference and complex experimental designs. In this paper, we consider variance estimation for linear treatment effect estimators under interference and arbitrary experimental designs. Experimenters must accept conservative estimators in this setting, but they can strive to minimize the conservativeness. We show that this task can be interpreted as an optimization problem in which one aims to find the lowest estimable upper bound of the true variance given one's risk preference and knowledge of the potential outcomes. We characterize the set of admissible bounds in the class of quadratic forms, and we demonstrate that the optimization problem is a convex program for many natural objectives. This allows experimenters to construct less conservative variance estimators, making inferences about treatment effects more informative. The resulting estimators are guaranteed to be conservative regardless of whether the background knowledge used to construct the bound is correct, but the estimators are less conservative if the knowledge is reasonably accurate.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve a set of weights or models, for instance via ensembling or Monte Carlo Dropout. These techniques usually produce overhead by having to train multiple model instances or do not produce very diverse predictions. This survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they admit "what they don't know" and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting. Finally, we survey the application of the same paradigm to regression problems. We also provide a reflection on the strengths and weaknesses of the mentioned approaches compared to existing ones and provide the most central theoretical results in order to inform future research.

For cyber-physical systems, finding a set of test cases with the least cost by exploring multiple goals is a complex task. For example, Arrieta et al. reported that state-of-the-art optimizers struggle to find minimal test suites for this task. To better manage this task, we propose DoLesS (Domination with Least Squares Approximation) which uses a domination predicate to sort the space of possible goals to a small number of representative examples. Multi-objective domination then divides these examples into a "best" set and the remaining "rest" set. After that, DoLesS applies an inverted least squares approximation approach to learn a minimal set of tests that can distinguish best from rest in the reduced example space. DoLesS has been tested on four cyber-physical models: a tank flow model; a model of electric car windows; a safety feature of an AC engine; and a continuous PID controller combined with a discrete state machine. Comparing to the recent state-of-the-art paper attempted the same task, DoLesS performs as well or even better as state-of-the-art, while running 80-360 times faster on average (seconds instead of hours). Hence, we recommend DoLesSas a fast method to find minimal test suites for multi-goal cyber-physical systems. For replication purposes, all our code is on-line://github.com/hellonull123/Test_Selection_2021.

Many representative graph neural networks, $e.g.$, GPR-GNN and ChebyNet, approximate graph convolutions with graph spectral filters. However, existing work either applies predefined filter weights or learns them without necessary constraints, which may lead to oversimplified or ill-posed filters. To overcome these issues, we propose $\textit{BernNet}$, a novel graph neural network with theoretical support that provides a simple but effective scheme for designing and learning arbitrary graph spectral filters. In particular, for any filter over the normalized Laplacian spectrum of a graph, our BernNet estimates it by an order-$K$ Bernstein polynomial approximation and designs its spectral property by setting the coefficients of the Bernstein basis. Moreover, we can learn the coefficients (and the corresponding filter weights) based on observed graphs and their associated signals and thus achieve the BernNet specialized for the data. Our experiments demonstrate that BernNet can learn arbitrary spectral filters, including complicated band-rejection and comb filters, and it achieves superior performance in real-world graph modeling tasks.

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.

Data augmentation has been widely used for training deep learning systems for medical image segmentation and plays an important role in obtaining robust and transformation-invariant predictions. However, it has seldom been used at test time for segmentation and not been formulated in a consistent mathematical framework. In this paper, we first propose a theoretical formulation of test-time augmentation for deep learning in image recognition, where the prediction is obtained through estimating its expectation by Monte Carlo simulation with prior distributions of parameters in an image acquisition model that involves image transformations and noise. We then propose a novel uncertainty estimation method based on the formulated test-time augmentation. Experiments with segmentation of fetal brains and brain tumors from 2D and 3D Magnetic Resonance Images (MRI) showed that 1) our test-time augmentation outperforms a single-prediction baseline and dropout-based multiple predictions, and 2) it provides a better uncertainty estimation than calculating the model-based uncertainty alone and helps to reduce overconfident incorrect predictions.