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Understanding the implicit bias of training algorithms is of crucial importance in order to explain the success of overparametrised neural networks. In this paper, we study the dynamics of stochastic gradient descent over diagonal linear networks through its continuous time version, namely stochastic gradient flow. We explicitly characterise the solution chosen by the stochastic flow and prove that it always enjoys better generalisation properties than that of gradient flow. Quite surprisingly, we show that the convergence speed of the training loss controls the magnitude of the biasing effect: the slower the convergence, the better the bias. To fully complete our analysis, we provide convergence guarantees for the dynamics. We also give experimental results which support our theoretical claims. Our findings highlight the fact that structured noise can induce better generalisation and they help explain the greater performances observed in practice of stochastic gradient descent over gradient descent.

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Stochastic Gradient Descent (SGD) is the workhorse algorithm of deep learning technology. At each step of the training phase, a mini batch of samples is drawn from the training dataset and the weights of the neural network are adjusted according to the performance on this specific subset of examples. The mini-batch sampling procedure introduces a stochastic dynamics to the gradient descent, with a non-trivial state-dependent noise. We characterize the stochasticity of SGD and a recently-introduced variant, \emph{persistent} SGD, in a prototypical neural network model. In the under-parametrized regime, where the final training error is positive, the SGD dynamics reaches a stationary state and we define an effective temperature from the fluctuation-dissipation theorem, computed from dynamical mean-field theory. We use the effective temperature to quantify the magnitude of the SGD noise as a function of the problem parameters. In the over-parametrized regime, where the training error vanishes, we measure the noise magnitude of SGD by computing the average distance between two replicas of the system with the same initialization and two different realizations of SGD noise. We find that the two noise measures behave similarly as a function of the problem parameters. Moreover, we observe that noisier algorithms lead to wider decision boundaries of the corresponding constraint satisfaction problem.

Common practice when using recurrent neural networks (RNNs) is to apply a model to sequences longer than those seen in training. This "extrapolating" usage deviates from the traditional statistical learning setup where guarantees are provided under the assumption that train and test distributions are identical. Here we set out to understand when RNNs can extrapolate, focusing on a simple case where the data generating distribution is memoryless. We first show that even with infinite training data, there exist RNN models that interpolate perfectly (i.e., they fit the training data) yet extrapolate poorly to longer sequences. We then show that if gradient descent is used for training, learning will converge to perfect extrapolation under certain assumption on initialization. Our results complement recent studies on the implicit bias of gradient descent, showing that it plays a key role in extrapolation when learning temporal prediction models.

We say an algorithm is batch size-invariant if changes to the batch size can largely be compensated for by changes to other hyperparameters. Stochastic gradient descent is well-known to have this property at small batch sizes, via the learning rate. However, some policy optimization algorithms (such as PPO) do not have this property, because of how they control the size of policy updates. In this work we show how to make these algorithms batch size-invariant. Our key insight is to decouple the proximal policy (used for controlling policy updates) from the behavior policy (used for off-policy corrections). Our experiments help explain why these algorithms work, and additionally show how they can make more efficient use of stale data.

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.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Despite the considerable success of neural networks in security settings such as malware detection, such models have proved vulnerable to evasion attacks, in which attackers make slight changes to inputs (e.g., malware) to bypass detection. We propose a novel approach, \emph{Fourier stabilization}, for designing evasion-robust neural networks with binary inputs. This approach, which is complementary to other forms of defense, replaces the weights of individual neurons with robust analogs derived using Fourier analytic tools. The choice of which neurons to stabilize in a neural network is then a combinatorial optimization problem, and we propose several methods for approximately solving it. We provide a formal bound on the per-neuron drop in accuracy due to Fourier stabilization, and experimentally demonstrate the effectiveness of the proposed approach in boosting robustness of neural networks in several detection settings. Moreover, we show that our approach effectively composes with adversarial training.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

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.

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.

Implicit probabilistic models are models defined naturally in terms of a sampling procedure and often induces a likelihood function that cannot be expressed explicitly. We develop a simple method for estimating parameters in implicit models that does not require knowledge of the form of the likelihood function or any derived quantities, but can be shown to be equivalent to maximizing likelihood under some conditions. Our result holds in the non-asymptotic parametric setting, where both the capacity of the model and the number of data examples are finite. We also demonstrate encouraging experimental results.

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