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The goal of this survey is to present an explanatory review of the approximation properties of deep neural networks. Specifically, we aim at understanding how and why deep neural networks outperform other classical linear and nonlinear approximation methods. This survey consists of three chapters. In Chapter 1 we review the key ideas and concepts underlying deep networks and their compositional nonlinear structure. We formalize the neural network problem by formulating it as an optimization problem when solving regression and classification problems. We briefly discuss the stochastic gradient descent algorithm and the back-propagation formulas used in solving the optimization problem and address a few issues related to the performance of neural networks, including the choice of activation functions, cost functions, overfitting issues, and regularization. In Chapter 2 we shift our focus to the approximation theory of neural networks. We start with an introduction to the concept of density in polynomial approximation and in particular study the Stone-Weierstrass theorem for real-valued continuous functions. Then, within the framework of linear approximation, we review a few classical results on the density and convergence rate of feedforward networks, followed by more recent developments on the complexity of deep networks in approximating Sobolev functions. In Chapter 3, utilizing nonlinear approximation theory, we further elaborate on the power of depth and approximation superiority of deep ReLU networks over other classical methods of nonlinear approximation.

In a typical optimization problem, the task is to pick one of a number of options with the lowest cost or the highest value. In practice, these cost/value quantities often come through processes such as measurement or machine learning, which are noisy, with quantifiable noise distributions. To take these noise distributions into account, one approach is to assume a prior for the values, use it to build a posterior, and then apply standard stochastic optimization to pick a solution. However, in many practical applications, such prior distributions may not be available. In this paper, we study such scenarios using a regret minimization model. In our model, the task is to pick the highest one out of $n$ values. The values are unknown and chosen by an adversary, but can be observed through noisy channels, where additive noises are stochastically drawn from known distributions. The goal is to minimize the regret of our selection, defined as the expected difference between the highest and the selected value on the worst-case choices of values. We show that the na\"ive algorithm of picking the highest observed value has regret arbitrarily worse than the optimum, even when $n = 2$ and the noises are unbiased in expectation. On the other hand, we propose an algorithm which gives a constant-approximation to the optimal regret for any $n$. Our algorithm is conceptually simple, computationally efficient, and requires only minimal knowledge of the noise distributions.

Recurrent neural networks (RNNs) are wide-spread machine learning tools for modeling sequential and time series data. They are notoriously hard to train because their loss gradients backpropagated in time tend to saturate or diverge during training. This is known as the exploding and vanishing gradient problem. Previous solutions to this issue either built on rather complicated, purpose-engineered architectures with gated memory buffers, or - more recently - imposed constraints that ensure convergence to a fixed point or restrict (the eigenspectrum of) the recurrence matrix. Such constraints, however, convey severe limitations on the expressivity of the RNN. Essential intrinsic dynamics such as multistability or chaos are disabled. This is inherently at disaccord with the chaotic nature of many, if not most, time series encountered in nature and society. It is particularly problematic in scientific applications where one aims to reconstruct the underlying dynamical system. Here we offer a comprehensive theoretical treatment of this problem by relating the loss gradients during RNN training to the Lyapunov spectrum of RNN-generated orbits. We mathematically prove that RNNs producing stable equilibrium or cyclic behavior have bounded gradients, whereas the gradients of RNNs with chaotic dynamics always diverge. Based on these analyses and insights we suggest ways of how to optimize the training process on chaotic data according to the system's Lyapunov spectrum, regardless of the employed RNN architecture.

We study active structure learning of Bayesian networks in an observational setting, in which there are external limitations on the number of variable values that can be observed from the same sample. Random samples are drawn from the joint distribution of the network variables, and the algorithm iteratively selects which variables to observe in the next sample. We propose a new active learning algorithm for this setting, that finds with a high probability a structure with a score that is $\epsilon$-close to the optimal score. We show that for a class of distributions that we term stable, a sample complexity reduction of up to a factor of $\widetilde{\Omega}(d^3)$ can be obtained, where $d$ is the number of network variables. We further show that in the worst case, the sample complexity of the active algorithm is guaranteed to be almost the same as that of a naive baseline algorithm. To supplement the theoretical results, we report experiments that compare the performance of the new active algorithm to the naive baseline and demonstrate the sample complexity improvements. Code for the algorithm and for the experiments is provided at //github.com/noabdavid/activeBNSL.

Standard neural networks can approximate general nonlinear operators, represented either explicitly by a combination of mathematical operators, e.g., in an advection-diffusion-reaction partial differential equation, or simply as a black box, e.g., a system-of-systems. The first neural operator was the Deep Operator Network (DeepONet), proposed in 2019 based on rigorous approximation theory. Since then, a few other less general operators have been published, e.g., based on graph neural networks or Fourier transforms. For black box systems, training of neural operators is data-driven only but if the governing equations are known they can be incorporated into the loss function during training to develop physics-informed neural operators. Neural operators can be used as surrogates in design problems, uncertainty quantification, autonomous systems, and almost in any application requiring real-time inference. Moreover, independently pre-trained DeepONets can be used as components of a complex multi-physics system by coupling them together with relatively light training. Here, we present a review of DeepONet, the Fourier neural operator, and the graph neural operator, as well as appropriate extensions with feature expansions, and highlight their usefulness in diverse applications in computational mechanics, including porous media, fluid mechanics, and solid mechanics.

The order/dimension of models derived on the basis of data is commonly restricted by the number of observations, or in the context of monitored systems, sensing nodes. This is particularly true for structural systems (e.g. civil or mechanical structures), which are typically high-dimensional in nature. In the scope of physics-informed machine learning, this paper proposes a framework - termed Neural Modal ODEs - to integrate physics-based modeling with deep learning (particularly, Neural Ordinary Differential Equations -- Neural ODEs) for modeling the dynamics of monitored and high-dimensional engineered systems. In this initiating exploration, we restrict ourselves to linear or mildly nonlinear systems. We propose an architecture that couples a dynamic version of variational autoencoders with physics-informed Neural ODEs (Pi-Neural ODEs). An encoder, as a part of the autoencoder, learns the abstract mappings from the first few items of observational data to the initial values of the latent variables, which drive the learning of embedded dynamics via physics-informed Neural ODEs, imposing a \textit{modal model} structure to that latent space. The decoder of the proposed model adopts the eigenmodes derived from an eigen-analysis applied to the linearized portion of a physics-based model: a process implicitly carrying the spatial relationship between degrees-of-freedom (DOFs). The framework is validated on a numerical example, and an experimental dataset of a scaled cable-stayed bridge, where the learned hybrid model is shown to outperform a purely physics-based approach to modeling. We further show the functionality of the proposed scheme within the context of virtual sensing, i.e., the recovery of generalized response quantities in unmeasured DOFs from spatially sparse data.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

Deep learning has been shown successful in a number of domains, ranging from acoustics, images to natural language processing. However, applying deep learning to the ubiquitous graph data is non-trivial because of the unique characteristics of graphs. Recently, a significant amount of research efforts have been devoted to this area, greatly advancing graph analyzing techniques. In this survey, we comprehensively review different kinds of deep learning methods applied to graphs. We divide existing methods into three main categories: semi-supervised methods including Graph Neural Networks and Graph Convolutional Networks, unsupervised methods including Graph Autoencoders, and recent advancements including Graph Recurrent Neural Networks and Graph Reinforcement Learning. We then provide a comprehensive overview of these methods in a systematic manner following their history of developments. We also analyze the differences of these methods and how to composite different architectures. Finally, we briefly outline their applications and discuss potential future directions.