{\em Hypernetworks} are architectures that produce the weights of a task-specific {\em primary network}. A notable application of hypernetworks in the recent literature involves learning to output functional representations. In these scenarios, the hypernetwork learns a representation corresponding to the weights of a shallow MLP, which typically encodes shape or image information. While such representations have seen considerable success in practice, they remain lacking in the theoretical guarantees in the wide regime of the standard architectures. In this work, we study wide over-parameterized hypernetworks. We show that unlike typical architectures, infinitely wide hypernetworks do not guarantee convergence to a global minima under gradient descent. We further show that convexity can be achieved by increasing the dimensionality of the hypernetwork's output, to represent wide MLPs. In the dually infinite-width regime, we identify the functional priors of these architectures by deriving their corresponding GP and NTK kernels, the latter of which we refer to as the {\em hyperkernel}. As part of this study, we make a mathematical contribution by deriving tight bounds on high order Taylor expansion terms of standard fully connected ReLU networks.
A memory efficient approach to ensembling neural networks is to share most weights among the ensembled models by means of a single reference network. We refer to this strategy as Embedded Ensembling (EE); its particular examples are BatchEnsembles and Monte-Carlo dropout ensembles. In this paper we perform a systematic theoretical and empirical analysis of embedded ensembles with different number of models. Theoretically, we use a Neural-Tangent-Kernel-based approach to derive the wide network limit of the gradient descent dynamics. In this limit, we identify two ensemble regimes - independent…
Implicit deep learning has recently become popular in the machine learning community since these implicit models can achieve competitive performance with state-of-the-art deep networks while using significantly less memory and computational resources. However, our theoretical understanding of when and how first-order methods such as gradient descent (GD) converge on \textit{nonlinear} implicit networks is limited. Although this type of problem has been studied in standard feed-forward networks, the case of implicit models is still intriguing because implicit networks have \textit{infinitely} m…
For small training set sizes $P$, the generalization error of wide neural networks is well-approximated by the error of an infinite width neural network (NN), either in the kernel or mean-field/feature-learning regime. However, after a critical sample size $P^*$, we empirically find the finite-width network generalization becomes worse than that of the infinite width network. In this work, we empirically study the transition from infinite-width behavior to this variance limited regime as a function of sample size $P$ and network width $N$. We find that finite-size effects can become relevant f…
University of California San Diego（加州大学圣迭戈分校）；University of Technology Sydney（悉尼科技大学）；IBM Research（IBM研究院）
Recent research shows that the dynamics of an infinitely wide neural network (NN) trained by gradient descent can be characterized by Neural Tangent Kernel (NTK) \citep{jacot2018neural}. Under the squared loss, the infinite-width NN trained by gradient descent with an infinitely small learning rate is equivalent to kernel regression with NTK \citep{arora2019exact}. However, the equivalence is only known for ridge regression currently \citep{arora2019harnessing}, while the equivalence between NN and other kernel machines (KMs), e.g. support vector machine (SVM), remains unknown. Therefore, in t…
The University of Tokyo（东京大学）；RIKEN Center for Advanced Intelligence Project（理化学研究所先进智能项目中心）
We introduce a new theoretical framework to analyze deep learning optimization with connection to its generalization error. Existing frameworks such as mean field theory and neural tangent kernel theory for neural network optimization analysis typically require taking limit of infinite width of the network to show its global convergence. This potentially makes it difficult to directly deal with finite width network; especially in the neural tangent kernel regime, we cannot reveal favorable properties of neural networks beyond kernel methods. To realize more natural analysis, we consider a comp…
University of Guelph（圭尔夫大学）；Vector Institute for Artificial Intelligence（向量人工智能研究所）；The NSF AI Institute for Artificial Intelligence and Fundamental Interactions（美国国家科学基金会人工智能与基础交互研究所）；Massachusetts Institute of Technology（麻省理工学院）；University of Calgary（卡尔加里大学）
Estimating the Generalization Error (GE) of Deep Neural Networks (DNNs) is an important task that often relies on availability of held-out data. The ability to better predict GE based on a single training set may yield overarching DNN design principles to reduce a reliance on trial-and-error, along with other performance assessment advantages. In search of a quantity relevant to GE, we investigate the Mutual Information (MI) between the input and final layer representations, using the infinite-width DNN limit to bound MI. An existing input compression-based GE bound is used to link MI and GE. …
Texas A&M University（得克萨斯农工大学）；University of Toronto（多伦多大学）
We prove the precise scaling, at finite depth and width, for the mean and variance of the neural tangent kernel (NTK) in a randomly initialized ReLU network. The standard deviation is exponential in the ratio of network depth to width. Thus, even in the limit of infinite overparameterization, the NTK is not deterministic if depth and width simultaneously tend to infinity. Moreover, we prove that for such deep and wide networks, the NTK has a non-trivial evolution during training by showing that the mean of its first SGD update is also exponential in the ratio of network depth to width. This is…
University of Torino（都灵大学）；Collegio Carlo Alberto（卡洛·阿尔贝托学院）；Bocconi University（博科尼大学）；Cogent Labs（Cogent实验室）
In modern deep learning, there is a recent and growing literature on the interplay between large-width asymptotic properties of deep Gaussian neural networks (NNs), i.e. deep NNs with Gaussian-distributed weights, and Gaussian stochastic processes (SPs). Such an interplay has proved to be critical in Bayesian inference under Gaussian SP priors, kernel regression for infinitely wide deep NNs trained via gradient descent, and information propagation within infinitely wide NNs. Motivated by empirical analyses that show the potential of replacing Gaussian distributions with Stable distributions fo…
Comparing Bayesian neural networks (BNNs) with different widths is challenging because, as the width increases, multiple model properties change simultaneously, and, inference in the finite-width case is intractable. In this work, we empirically compare finite- and infinite-width BNNs, and provide quantitative and qualitative explanations for their performance difference. We find that when the model is mis-specified, increasing width can hurt BNN performance. In these cases, we provide evidence that finite-width BNNs generalize better partially due to the properties of their frequency spectrum…
University of Toronto（多伦多大学）；Vector Institute（向量研究所）；University of Guelph（圭尔夫大学）
Theoretical results show that neural networks can be approximated by Gaussian processes in the infinite-width limit. However, for fully connected networks, it has been previously shown that for any fixed network width, $n$, the Gaussian approximation gets worse as the network depth, $d$, increases. Given that modern networks are deep, this raises the question of how well modern architectures, like ResNets, are captured by the infinite-width limit. To provide a better approximation, we study ReLU ResNets in the infinite-depth-and-width limit, where both depth and width tend to infinity as their…
In this paper, we study the infinite-depth limit of finite-width residual neural networks with random Gaussian weights. With proper scaling, we show that by fixing the width and taking the depth to infinity, the pre-activations converge in distribution to a zero-drift diffusion process. Unlike the infinite-width limit where the pre-activation converge weakly to a Gaussian random variable, we show that the infinite-depth limit yields different distributions depending on the choice of the activation function. We document two cases where these distributions have closed-form (different) expression…
There are currently two parameterizations used to derive fixed kernels corresponding to infinite width neural networks, the NTK (Neural Tangent Kernel) parameterization and the naive standard parameterization. However, the extrapolation of both of these parameterizations to infinite width is problematic. The standard parameterization leads to a divergent neural tangent kernel while the NTK parameterization fails to capture crucial aspects of finite width networks such as: the dependence of training dynamics on relative layer widths, the relative training dynamics of weights and biases, and ove…
Neural Networks and Deep Learning lab.（神经网络与深度学习实验室）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）
Recent research has been focused on two different approaches to studying neural networks training in the limit of infinite width (1) a mean-field (MF) and (2) a constant neural tangent kernel (NTK) approximations. These two approaches have different scaling of hyperparameters with the width of a network layer and as a result, different infinite-width limit models. We propose a general framework to study how the limit behavior of neural models depends on the scaling of hyperparameters with network width. Our framework allows us to derive scaling for existing MF and NTK limits, as well as an unc…
Infinite-Width Limit of a Single Attention Layer: Analysis via Tensor Programs
The University of Tokyo（东京大学）；National Institute of Advanced Industrial Science and Technology（国家工业科学与技术研究院）；RIKEN Center for Advanced Intelligence Project（理化学研究所先进人工智能项目中心）
In practice, multi-task learning (through learning features shared among tasks) is an essential property of deep neural networks (NNs). While infinite-width limits of NNs can provide good intuition for their generalization behavior, the well-known infinite-width limits of NNs in the literature (e.g., neural tangent kernels) assume specific settings in which wide ReLU-NNs behave like shallow Gaussian Processes with a fixed kernel. Consequently, in such settings, these NNs lose their ability to benefit from multi-task learning in the infinite-width limit. In contrast, we prove that optimizing wi…
Technion（以色列理工学院）；Toyota Technological Institute at Chicago（芝加哥丰田理工学院）
We consider the question of what functions can be captured by ReLU networks with an unbounded number of units (infinite width), but where the overall network Euclidean norm (sum of squares of all weights in the system, except for an unregularized bias term for each unit) is bounded; or equivalently what is the minimal norm required to approximate a given function. For functions $f : \mathbb R \rightarrow \mathbb R$ and a single hidden layer, we show that the minimal network norm for representing $f$ is $\max(\int |f''(x)| dx, |f'(-\infty) + f'(+\infty)|)$, and hence the minimal norm fit for a …
The University of Tokyo（东京大学）；Carnegie Mellon University（卡内基梅隆大学）
This work theoretically studies stochastic neural networks, a main type of neural network in use. We prove that as the width of an optimized stochastic neural network tends to infinity, its predictive variance on the training set decreases to zero. Our theory justifies the common intuition that adding stochasticity to the model can help regularize the model by introducing an averaging effect. Two common examples that our theory can be relevant to are neural networks with dropout and Bayesian latent variable models in a special limit. Our result thus helps better understand how stochasticity af…
Neural Networks and Deep Learning lab.（神经网络与深度学习实验室）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）
Obtaining theoretical guarantees for neural networks training appears to be a hard problem in a general case. Recent research has been focused on studying this problem in the limit of infinite width and two different theories have been developed: a mean-field (MF) and a constant kernel (NTK) limit theories. We propose a general framework that provides a link between these seemingly distinct theories. Our framework out of the box gives rise to a discrete-time MF limit which was not previously explored in the literature. We prove a convergence theorem for it and show that it provides a more reas…
Neural Tangents is a library designed to enable research into infinite-width neural networks. It provides a high-level API for specifying complex and hierarchical neural network architectures. These networks can then be trained and evaluated either at finite-width as usual or in their infinite-width limit. Infinite-width networks can be trained analytically using exact Bayesian inference or using gradient descent via the Neural Tangent Kernel. Additionally, Neural Tangents provides tools to study gradient descent training dynamics of wide but finite networks in either function space or weight …
This paper studies the infinite-width limit of deep linear neural networks initialized with random parameters. We obtain that, when the number of neurons diverges, the training dynamics converge (in a precise sense) to the dynamics obtained from a gradient descent on an infinitely wide deterministic linear neural network. Moreover, even if the weights remain random, we get their precise law along the training dynamics, and prove a quantitative convergence result of the linear predictor in terms of the number of neurons. We finally study the continuous-time limit obtained for infinitely wide li…
Modern deep learning models have achieved great success in predictive accuracy for many data modalities. However, their application to many real-world tasks is restricted by poor uncertainty estimates, such as overconfidence on out-of-distribution (OOD) data and ungraceful failing under distributional shift. Previous benchmarks have found that ensembles of neural networks (NNs) are typically the best calibrated models on OOD data. Inspired by this, we leverage recent theoretical advances that characterize the function-space prior of an ensemble of infinitely-wide NNs as a Gaussian process, ter…
This paper investigates the approximation power of three types of random neural networks: (a) infinite width networks, with weights following an arbitrary distribution; (b) finite width networks obtained by subsampling the preceding infinite width networks; (c) finite width networks obtained by starting with standard Gaussian initialization, and then adding a vanishingly small correction to the weights. The primary result is a fully quantified bound on the rate of approximation of general general continuous functions: in all three cases, a function $f$ can be approximated with complexity $\|f\…
How neural network behaves during the training over different choices of hyperparameters is an important question in the study of neural networks. In this work, inspired by the phase diagram in statistical mechanics, we draw the phase diagram for the two-layer ReLU neural network at the infinite-width limit for a complete characterization of its dynamical regimes and their dependence on hyperparameters related to initialization. Through both experimental and theoretical approaches, we identify three regimes in the phase diagram, i.e., linear regime, critical regime and condensed regime, based …
We perform a careful, thorough, and large scale empirical study of the correspondence between wide neural networks and kernel methods. By doing so, we resolve a variety of open questions related to the study of infinitely wide neural networks. Our experimental results include: kernel methods outperform fully-connected finite-width networks, but underperform convolutional finite width networks; neural network Gaussian process (NNGP) kernels frequently outperform neural tangent (NT) kernels; centered and ensembled finite networks have reduced posterior variance and behave more similarly to infin…
Study of neural networks with infinite width is important for better understanding of the neural network in practical application. In this work, we derive the equivalence of the deep, infinite-width maxout network and the Gaussian process (GP) and characterize the maxout kernel with a compositional structure. Moreover, we build up the connection between our deep maxout network kernel and deep neural network kernels. We also give an efficient numerical implementation of our kernel which can be adapted to any maxout rank. Numerical results show that doing Bayesian inference based on the deep max…
University of Chicago（芝加哥大学）；Technion, Israel Institute of Technology（以色列理工学院）；Toyota Technological Institute at Chicago（芝加哥丰田理工学院）
A key element of understanding the efficacy of overparameterized neural networks is characterizing how they represent functions as the number of weights in the network approaches infinity. In this paper, we characterize the norm required to realize a function $f:\mathbb{R}^d\rightarrow\mathbb{R}$ as a single hidden-layer ReLU network with an unbounded number of units (infinite width), but where the Euclidean norm of the weights is bounded, including precisely characterizing which functions can be realized with finite norm. This was settled for univariate univariate functions in Savarese et al.…
NNiT: Width-Agnostic Neural Network Generation with Structurally Aligned Weight Spaces
Department of Electrical；Computer Engineering, Duke University, NC, USA；Department of Computer Science, Duke University, NC, USA；Computer Science \& Artificial Intelligence Laboratory, Massachusetts Institute of Technology, MA, USA
Massachusetts Institute of Technology（麻省理工学院）；University of California, San Diego（加州大学圣地亚哥分校）；Broad Institute of MIT and Harvard（布罗德研究所（麻省理工学院与哈佛大学））
Matrix completion problems arise in many applications including recommendation systems, computer vision, and genomics. Increasingly larger neural networks have been successful in many of these applications, but at considerable computational costs. Remarkably, taking the width of a neural network to infinity allows for improved computational performance. In this work, we develop an infinite width neural network framework for matrix completion that is simple, fast, and flexible. Simplicity and speed come from the connection between the infinite width limit of neural networks and kernels known as…
Les Houches Lectures on Deep Learning at Large & Infinite Width
Google DeepMind（谷歌DeepMind）；Princeton University（普林斯顿大学）；École polytechnique fédérale de Lausanne（洛桑联邦理工学院）；Politecnico di Torino（都灵理工大学）；Bocconi University（博科尼大学）；UC Berkeley（加州大学伯克利分校）
Microsoft Research AI（微软研究院人工智能部门）；Microsoft Azure AI（微软Azure人工智能部门）
As its width tends to infinity, a deep neural network's behavior under gradient descent can become simplified and predictable (e.g. given by the Neural Tangent Kernel (NTK)), if it is parametrized appropriately (e.g. the NTK parametrization). However, we show that the standard and NTK parametrizations of a neural network do not admit infinite-width limits that can learn features, which is crucial for pretraining and transfer learning such as with BERT. We propose simple modifications to the standard parametrization to allow for feature learning in the limit. Using the *Tensor Programs* techniq…
Wide neural networks have proven to be a rich class of architectures for both theory and practice. Motivated by the observation that finite width convolutional networks appear to outperform infinite width networks, we study scaling laws for wide CNNs and networks with skip connections. Following the approach of (Dyer & Gur-Ari, 2019), we present a simple diagrammatic recipe to derive the asymptotic width dependence for many quantities of interest. These scaling relationships provide a solvable description for the training dynamics of wide convolutional networks. We test these relations across …
This article gives a new proof that fully connected neural networks with random weights and biases converge to Gaussian processes in the regime where the input dimension, output dimension, and depth are kept fixed, while the hidden layer widths tend to infinity. Unlike prior work, convergence is shown assuming only moment conditions for the distribution of weights and for quite general non-linearities.
Neural Tangent Kernel (NTK) is widely used to analyze overparametrized neural networks due to the famous result by Jacot et al. (2018): in the infinite-width limit, the NTK is deterministic and constant during training. However, this result cannot explain the behavior of deep networks, since it generally does not hold if depth and width tend to infinity simultaneously. In this paper, we study the NTK of fully-connected ReLU networks with depth comparable to width. We prove that the NTK properties depend significantly on the depth-to-width ratio and the distribution of parameters at initializat…
We explore the link between deep ensembles and Gaussian processes (GPs) through the lens of the Neural Tangent Kernel (NTK): a recent development in understanding the training dynamics of wide neural networks (NNs). Previous work has shown that even in the infinite width limit, when NNs become GPs, there is no GP posterior interpretation to a deep ensemble trained with squared error loss. We introduce a simple modification to standard deep ensembles training, through addition of a computationally-tractable, randomised and untrainable function to each ensemble member, that enables a posterior i…
Google Research（谷歌研究院）；University of Cambridge（剑桥大学）
Neural kernels have drastically increased performance on diverse and nonstandard data modalities but require significantly more compute, which previously limited their application to smaller datasets. In this work, we address this by massively parallelizing their computation across many GPUs. We combine this with a distributed, preconditioned conjugate gradients algorithm to enable kernel regression at a large scale (i.e. up to five million examples). Using this approach, we study scaling laws of several neural kernels across many orders of magnitude for the CIFAR-5m dataset. Using data augmen…
Hongik University（弘益大学）；Seoul National University（首尔国立大学）
Generative adversarial networks (GAN) are a widely used class of deep generative models, but their minimax training dynamics are not understood very well. In this work, we show that GANs with a 2-layer infinite-width generator and a 2-layer finite-width discriminator trained with stochastic gradient ascent-descent have no spurious stationary points. We then show that when the width of the generator is finite but wide, there are no spurious stationary points within a ball whose radius becomes arbitrarily large (to cover the entire parameter space) as the width goes to infinity.
Adaptive kernel predictors from feature-learning infinite limits of neural networks
John A. Paulson School of Engineering and Applied Sciences, Harvard University（哈佛大学约翰·A·保罗森工程与应用科学学校）；Center for Brain Sciences（脑科学中心）；Kempner Institute（凯普纳研究所）
Gaussian Process is a non-parametric prior which can be understood as a distribution on the function space intuitively. It is known that by introducing appropriate prior to the weights of the neural networks, Gaussian Process can be obtained by taking the infinite-width limit of the Bayesian neural networks from a Bayesian perspective. In this paper, we explore the infinitely wide Tensor Networks and show the equivalence of the infinitely wide Tensor Networks and the Gaussian Process. We study the pure Tensor Network and another two extended Tensor Network structures: Neural Kernel Tensor Netw…
It has long been known that a single-layer fully-connected neural network with an i.i.d. prior over its parameters is equivalent to a Gaussian process (GP), in the limit of infinite network width. This correspondence enables exact Bayesian inference for infinite width neural networks on regression tasks by means of evaluating the corresponding GP. Recently, kernel functions which mimic multi-layer random neural networks have been developed, but only outside of a Bayesian framework. As such, previous work has not identified that these kernels can be used as covariance functions for GPs and allo…
