Natural gradients have been widely studied from both theoretical and empirical perspectives, and it is commonly believed that natural gradients have advantages over standard (Euclidean) gradients in capturing the intrinsic geometric structure of the underlying function space and being invariant under reparameterization. However, for function optimization, a fundamental theoretical issue regarding the existence of natural gradients on the function space remains underexplored. We address this issue by providing a geometric perspective and mathematical framework for studying both natural gradient and standard gradient that is more complete than existing studies. The key tool that unifies natural gradient and standard gradient is a generalized form of the Neural Tangent Kernel (NTK), which we name the Generalized Tangent Kernel (GTK). Using a novel orthonormality property of GTK, we show that for a fixed parameterization, GTK determines a Riemannian metric on the entire function space which makes the standard gradient as "natural" as the natural gradient in capturing the intrinsic structure of the parameterized function space. Many aspects of this approach relate to RKHS theory. For the practical side of this theory paper, we showcase that our framework motivates new solutions to the non-immersion/degenerate case of natural gradient and leads to new families of natural/standard gradient descent methods.
Hebrew University of Jerusalem（耶路撒冷希伯来大学）；Toyota Technological Institute at Chicago（芝加哥丰田理工学院）；EPFL（洛桑联邦理工学院）
We study the relative power of learning with gradient descent on differentiable models, such as neural networks, versus using the corresponding tangent kernels. We show that under certain conditions, gradient descent achieves small error only if a related tangent kernel method achieves a non-trivial advantage over random guessing (a.k.a. weak learning), though this advantage might be very small even when gradient descent can achieve arbitrarily high accuracy. Complementing this, we show that without these conditions, gradient descent can in fact learn with small error even when no kernel metho…
State-of-the-art neural networks are heavily over-parameterized, making the optimization algorithm a crucial ingredient for learning predictive models with good generalization properties. A recent line of work has shown that in a certain over-parameterized regime, the learning dynamics of gradient descent are governed by a certain kernel obtained at initialization, called the neural tangent kernel. We study the inductive bias of learning in such a regime by analyzing this kernel and the corresponding function space (RKHS). In particular, we study smoothness, approximation, and stability proper…
University of California, Berkeley（加利福尼亚大学伯克利分校）；MIT CSAIL（麻省理工学院计算机科学与人工智能实验室）
We investigate the connections between neural networks and simple building blocks in kernel space. In particular, using well established feature space tools such as direct sum, averaging, and moment lifting, we present an algebra for creating "compositional" kernels from bags of features. We show that these operations correspond to many of the building blocks of "neural tangent kernels (NTK)". Experimentally, we show that there is a correlation in test error between neural network architectures and the associated kernels. We construct a simple neural network architecture using only 3x3 convolu…
Department of Computer Science, The Ohio State University（俄亥俄州立大学计算机科学系）；Halicioğlu Data Science Institute, University of California, San Diego（加利福尼亚大学圣迭戈分校哈利西奥卢数据科学学院）
The goal of this work is to shed light on the remarkable phenomenon of transition to linearity of certain neural networks as their width approaches infinity. We show that the transition to linearity of the model and, equivalently, constancy of the (neural) tangent kernel (NTK) result from the scaling properties of the norm of the Hessian matrix of the network as a function of the network width. We present a general framework for understanding the constancy of the tangent kernel via Hessian scaling applicable to the standard classes of neural networks. Our analysis provides a new perspective on…
University of Maryland（马里兰大学）；Joint Center for Quantum Information and Computer Science, University of Maryland（马里兰大学量子信息与计算机科学联合中心）；JPMorgan Chase & Co.（摩根大通公司）；Tsinghua University（清华大学）
A quantum neural network (QNN) is a parameterized mapping efficiently implementable on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. It can be used for supervised learning when combined with classical gradient-based optimizers. Despite the existing empirical and theoretical investigations, the convergence of QNN training is not fully understood. Inspired by the success of the neural tangent kernels (NTKs) in probing into the dynamics of classical neural networks, a recent line of works proposes to study over-parameterized QNNs by examining a quantum version of tangent kernels. I…
University of California, Los Angeles（加州大学洛杉矶分校）；The Hong Kong University of Science and Technology（香港科技大学）
A recent breakthrough in deep learning theory shows that the training of over-parameterized deep neural networks can be characterized by a kernel function called \textit{neural tangent kernel} (NTK). However, it is known that this type of results does not perfectly match the practice, as NTK-based analysis requires the network weights to stay very close to their initialization throughout training, and cannot handle regularizers or gradient noises. In this paper, we provide a generalized neural tangent kernel analysis and show that noisy gradient descent with weight decay can still exhibit a "k…
LPIXEL Inc（LPIXEL公司）；The Institute of Statistical Mathematics（统计数学研究所）；AIST（产业技术综合研究所）；RIKEN AIP（理化学研究所人工智能项目中心）；RIKEN CBS（理化学研究所脑科学中心）；Teikyo University（帝京大学）；Araya Inc（Araya公司）
A biological neural network in the cortex forms a neural field. Neurons in the field have their own receptive fields, and connection weights between two neurons are random but highly correlated when they are in close proximity in receptive fields. In this paper, we investigate such neural fields in a multilayer architecture to investigate the supervised learning of the fields. We empirically compare the performances of our field model with those of randomly connected deep networks. The behavior of a randomly connected network is investigated on the basis of the key idea of the neural tangent k…
Max-Planck Institute for Informatics（马克斯·普朗克信息学研究所）
The Neural Tangent Kernel (NTK) characterizes the behavior of infinitely wide neural nets trained under least squares loss by gradient descent. However, despite its importance, the super-quadratic runtime of kernel methods limits the use of NTK in large-scale learning tasks. To accelerate kernel machines with NTK, we propose a near input sparsity time algorithm that maps the input data to a randomized low-dimensional feature space so that the inner product of the transformed data approximates their NTK evaluation. Our transformation works by sketching the polynomial expansions of arc-cosine ke…
We analyze the convergence of the averaged stochastic gradient descent for overparameterized two-layer neural networks for regression problems. It was recently found that a neural tangent kernel (NTK) plays an important role in showing the global convergence of gradient-based methods under the NTK regime, where the learning dynamics for overparameterized neural networks can be almost characterized by that for the associated reproducing kernel Hilbert space (RKHS). However, there is still room for a convergence rate analysis in the NTK regime. In this study, we show that the averaged stochastic…
National University of Singapore（新加坡国立大学）；University of Oxford（牛津大学）
Recent work by Jacot et al. (2018) has shown that training a neural network using gradient descent in parameter space is related to kernel gradient descent in function space with respect to the Neural Tangent Kernel (NTK). Lee et al. (2019) built on this result by establishing that the output of a neural network trained using gradient descent can be approximated by a linear model when the network width is large. Indeed, under regularity conditions, the NTK converges to a time-independent kernel in the infinite-width limit. This regime is often called the NTK regime. In parallel, recent works o…
University of British Columbia（不列颠哥伦比亚大学）；UBC（不列颠哥伦比亚大学）；Amii（阿尔伯塔机器智能研究所）
We propose a new method for approximating active learning acquisition strategies that are based on retraining with hypothetically-labeled candidate data points. Although this is usually infeasible with deep networks, we use the neural tangent kernel to approximate the result of retraining, and prove that this approximation works asymptotically even in an active learning setup -- approximating "look-ahead" selection criteria with far less computation required. This also enables us to conduct sequential active learning, i.e. updating the model in a streaming regime, without needing to retrain th…
Modern deep learning models employ considerably more parameters than required to fit the training data. Whereas conventional statistical wisdom suggests such models should drastically overfit, in practice these models generalize remarkably well. An emerging paradigm for describing this unexpected behavior is in terms of a \emph{double descent} curve, in which increasing a model's capacity causes its test error to first decrease, then increase to a maximum near the interpolation threshold, and then decrease again in the overparameterized regime. Recent efforts to explain this phenomenon theoret…
Neural Tangent Kernel (NTK) theory is widely used to study the dynamics of infinitely-wide deep neural networks (DNNs) under gradient descent. But do the results for infinitely-wide networks give us hints about the behavior of real finite-width ones? In this paper, we study empirically when NTK theory is valid in practice for fully-connected ReLU and sigmoid DNNs. We find out that whether a network is in the NTK regime depends on the hyperparameters of random initialization and the network's depth. In particular, NTK theory does not explain the behavior of sufficiently deep networks initialize…
Max-Planck-Institut für Informatik（马克斯·普朗克信息学研究所）；Yale University（耶鲁大学）；Tel Aviv University（特拉维夫大学）；KAIST（韩国科学技术院）
The Neural Tangent Kernel (NTK) characterizes the behavior of infinitely-wide neural networks trained under least squares loss by gradient descent. Recent works also report that NTK regression can outperform finitely-wide neural networks trained on small-scale datasets. However, the computational complexity of kernel methods has limited its use in large-scale learning tasks. To accelerate learning with NTK, we design a near input-sparsity time approximation algorithm for NTK, by sketching the polynomial expansions of arc-cosine kernels: our sketch for the convolutional counterpart of NTK (CNTK…
Peking University（北京大学）；Princeton University（普林斯顿大学）；The University of Washington（华盛顿大学）
Federated Learning (FL) is an emerging learning scheme that allows different distributed clients to train deep neural networks together without data sharing. Neural networks have become popular due to their unprecedented success. To the best of our knowledge, the theoretical guarantees of FL concerning neural networks with explicit forms and multi-step updates are unexplored. Nevertheless, training analysis of neural networks in FL is non-trivial for two reasons: first, the objective loss function we are optimizing is non-smooth and non-convex, and second, we are even not updating in the gradi…
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…
We revisit on-average algorithmic stability of GD for training overparameterised shallow neural networks and prove new generalisation and excess risk bounds without the NTK or PL assumptions. In particular, we show oracle type bounds which reveal that the generalisation and excess risk of GD is controlled by an interpolating network with the shortest GD path from initialisation (in a sense, an interpolating network with the smallest relative norm). While this was known for kernelised interpolants, our proof applies directly to networks trained by GD without intermediate kernelisation. At the s…
Recent theoretical works based on the neural tangent kernel (NTK) have shed light on the optimization and generalization of over-parameterized networks, and partially bridge the gap between their practical success and classical learning theory. Especially, using the NTK-based approach, the following three representative results were obtained: (1) A training error bound was derived to show that networks can fit any finite training sample perfectly by reflecting a tighter characterization of training speed depending on the data complexity. (2) A generalization error bound invariant of network si…
In this work, we study the Neural Tangent Kernel (NTK) of Matrix Product States (MPS) and the convergence of its NTK in the infinite bond dimensional limit. We prove that the NTK of MPS asymptotically converges to a constant matrix during the gradient descent (training) process (and also the initialization phase) as the bond dimensions of MPS go to infinity by the observation that the variation of the tensors in MPS asymptotically goes to zero during training in the infinite limit. By showing the positive-definiteness of the NTK of MPS, the convergence of MPS during the training in the functio…
The evolution of a deep neural network trained by the gradient descent can be described by its neural tangent kernel (NTK) as introduced in [20], where it was proven that in the infinite width limit the NTK converges to an explicit limiting kernel and it stays constant during training. The NTK was also implicit in some other recent papers [6,13,14]. In the overparametrization regime, a fully-trained deep neural network is indeed equivalent to the kernel regression predictor using the limiting NTK. And the gradient descent achieves zero training loss for a deep overparameterized neural network.…
MPI-MIS（马克斯·普朗克数学研究所）；Institute of Science and Technology Austria (ISTA)（奥地利科学技术研究所）；UCLA（加州大学洛杉矶分校）
A recent line of work has analyzed the theoretical properties of deep neural networks via the Neural Tangent Kernel (NTK). In particular, the smallest eigenvalue of the NTK has been related to the memorization capacity, the global convergence of gradient descent algorithms and the generalization of deep nets. However, existing results either provide bounds in the two-layer setting or assume that the spectrum of the NTK matrices is bounded away from 0 for multi-layer networks. In this paper, we provide tight bounds on the smallest eigenvalue of NTK matrices for deep ReLU nets, both in the limit…
Purdue University（普渡大学）；The Ohio State University（俄亥俄州立大学）
In this paper, we study the generalization performance of min $\ell_2$-norm overfitting solutions for the neural tangent kernel (NTK) model of a two-layer neural network with ReLU activation that has no bias term. We show that, depending on the ground-truth function, the test error of overfitted NTK models exhibits characteristics that are different from the "double-descent" of other overparameterized linear models with simple Fourier or Gaussian features. Specifically, for a class of learnable functions, we provide a new upper bound of the generalization error that approaches a small limiting…
Physics-informed neural networks (PINNs) have lately received great attention thanks to their flexibility in tackling a wide range of forward and inverse problems involving partial differential equations. However, despite their noticeable empirical success, little is known about how such constrained neural networks behave during their training via gradient descent. More importantly, even less is known about why such models sometimes fail to train at all. In this work, we aim to investigate these questions through the lens of the Neural Tangent Kernel (NTK); a kernel that captures the behavior …
Korea Advanced Institute of Science and Technology（韩国科学技术院）；Samsung Medical Center（三星医疗中心）；Sungkyunkwan University School of Medicine（成均馆大学医学院）；AITRICS
Explaining generalizations and preventing over-confident predictions are central goals of studies on the loss landscape of neural networks. Flatness, defined as loss invariability on perturbations of a pre-trained solution, is widely accepted as a predictor of generalization in this context. However, the problem that flatness and generalization bounds can be changed arbitrarily according to the scale of a parameter was pointed out, and previous studies partially solved the problem with restrictions: Counter-intuitively, their generalization bounds were still variant for the function-preserving…
Several recent trends in machine learning theory and practice, from the design of state-of-the-art Gaussian Process to the convergence analysis of deep neural nets (DNNs) under stochastic gradient descent (SGD), have found it fruitful to study wide random neural networks. Central to these approaches are certain scaling limits of such networks. We unify these results by introducing a notion of a straightline \emph{tensor program} that can express most neural network computations, and we characterize its scaling limit when its tensors are large and randomized. From our framework follows (1) the …
Iowa State University（爱荷华州立大学）；Texas A&M University（得克萨斯农工大学）；New York University（纽约大学）
A remarkable recent discovery in machine learning has been that deep neural networks can achieve impressive performance (in terms of both lower training error and higher generalization capacity) in the regime where they are massively over-parameterized. Consequently, over the past year, the community has devoted growing interest in analyzing optimization and generalization properties of over-parameterized networks, and several breakthrough works have led to important theoretical progress. However, the majority of existing work only applies to supervised learning scenarios and hence are limited…
Princeton University（普林斯顿大学）；University of Washington（华盛顿大学）；Institute for Advanced Study（高等研究院）；Columbia University（哥伦比亚大学）
Leverage score sampling is a powerful technique that originates from theoretical computer science, which can be used to speed up a large number of fundamental questions, e.g. linear regression, linear programming, semi-definite programming, cutting plane method, graph sparsification, maximum matching and max-flow. Recently, it has been shown that leverage score sampling helps to accelerate kernel methods [Avron, Kapralov, Musco, Musco, Velingker and Zandieh 17]. In this work, we generalize the results in [Avron, Kapralov, Musco, Musco, Velingker and Zandieh 17] to a broader class of kernels. W…
Deep neural networks have become essential for numerous applications due to their strong empirical performance such as vision, RL, and classification. Unfortunately, these networks are quite difficult to interpret, and this limits their applicability in settings where interpretability is important for safety, such as medical imaging. One type of deep neural network is neural tangent kernel that is similar to a kernel machine that provides some aspect of interpretability. To further contribute interpretability with respect to classification and the layers, we develop a new network as a combinat…
Unveiling the Mechanism of Continuous Representation Full-Waveform Inversion: A Wave Based Neural Tangent Kernel Framework
School of Mathematics and Statistics, Xi’an Jiaotong University, Xi’an, Shaanxi, China（西安交通大学数学与统计学学院）；Macao Institute of Systems Engineering, Macau University of Science and Technology, Taipa, Macao（澳门系统工程研究院，澳门科技大学，路环，澳门）
The Neural Tangent Kernel (NTK) has recently attracted intense study, as it describes the evolution of an over-parameterized Neural Network (NN) trained by gradient descent. However, it is now well-known that gradient descent is not always a good optimizer for NNs, which can partially explain the unsatisfactory practical performance of the NTK regression estimator. In this paper, we introduce the Weighted Neural Tangent Kernel (WNTK), a generalized and improved tool, which can capture an over-parameterized NN's training dynamics under different optimizers. Theoretically, in the infinite-width …
École Polytechnique Fédérale de Lausanne（洛桑联邦理工学院）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Huawei Technologies（华为技术有限公司）
A seminal work [Jacot et al., 2018] demonstrated that training a neural network under specific parameterization is equivalent to performing a particular kernel method as width goes to infinity. This equivalence opened a promising direction for applying the results of the rich literature on kernel methods to neural nets which were much harder to tackle. The present survey covers key results on kernel convergence as width goes to infinity, finite-width corrections, applications, and a discussion of the limitations of the corresponding method.
University of California, Berkeley（加州大学伯克利分校）；Helen Wills Neuroscience Institute（海伦·威尔斯神经科学研究所）
The development of methods to guide the design of neural networks is an important open challenge for deep learning theory. As a paradigm for principled neural architecture design, we propose the translation of high-performing kernels, which are better-understood and amenable to first-principles design, into equivalent network architectures, which have superior efficiency, flexibility, and feature learning. To this end, we constructively prove that, with just an appropriate choice of activation function, any positive-semidefinite dot-product kernel can be realized as either the NNGP or neural t…
Graph convolutional networks are a popular class of deep neural network algorithms which have shown success in a number of relational learning tasks. Despite their success, graph convolutional networks exhibit a number of peculiar features, including a bias towards learning oversmoothed and homophilic functions, which are not easily diagnosed due to the complex nature of these algorithms. We propose to bridge this gap in understanding by studying the neural tangent kernel of sheaf convolutional networks--a topological generalization of graph convolutional networks. To this end, we derive a par…
Deep residual network architectures have been shown to achieve superior accuracy over classical feed-forward networks, yet their success is still not fully understood. Focusing on massively over-parameterized, fully connected residual networks with ReLU activation through their respective neural tangent kernels (ResNTK), we provide here a spectral analysis of these kernels. Specifically, we show that, much like NTK for fully connected networks (FC-NTK), for input distributed uniformly on the hypersphere $\mathbb{S}^{d-1}$, the eigenfunctions of ResNTK are the spherical harmonics and the eigenv…
Neural Tangent Kernel of Neural Networks with Loss Informed by Differential Operators
Tsinghua University（清华大学）；Yau Mathematical Sciences Center, Tsinghua University（清华大学丘成桐数学科学中心）；Yanqi Lake Beijing Institute of Mathematical Sciences and Applications（雁栖湖北京数学科学与应用研究院）
Pacific Northwest National Laboratory（太平洋西北国家实验室）；University of California San Diego（加州大学圣迭戈分校）；Rutgers University - New Brunswick（罗格斯大学新布朗斯维克分校）
We introduce torchNTK, a python library to calculate the empirical neural tangent kernel (NTK) of neural network models in the PyTorch framework. We provide an efficient method to calculate the NTK of multilayer perceptrons. We compare the explicit differentiation implementation against autodifferentiation implementations, which have the benefit of extending the utility of the library to any architecture supported by PyTorch, such as convolutional networks. A feature of the library is that we expose the user to layerwise NTK components, and show that in some regimes a layerwise calculation is …
Faithful and Efficient Explanations for Neural Networks via Neural Tangent Kernel Surrogate Models
Pacific Northwest National Laboratory（太平洋西北国家实验室）；University of California, San Diego（加利福尼亚大学圣迭戈分校）；Courant Institute, NYU（纽约大学柯朗研究所）；Rutgers University（罗格斯大学）；University of Washington（华盛顿大学）；University of Texas, El Paso（德克萨斯大学埃尔帕索分校）
Columbia University（哥伦比亚大学）；Carnegie Mellon University（卡内基梅隆大学）；Adobe Research（Adobe 研究院）；Princeton University（普林斯顿大学）；Duke University（杜克大学）
Many deep learning tasks have to deal with graphs (e.g., protein structures, social networks, source code abstract syntax trees). Due to the importance of these tasks, people turned to Graph Neural Networks (GNNs) as the de facto method for learning on graphs. GNNs have become widely applied due to their convincing performance. Unfortunately, one major barrier to using GNNs is that GNNs require substantial time and resources to train. Recently, a new method for learning on graph data is Graph Neural Tangent Kernel (GNTK) [Du, Hou, Salakhutdinov, Poczos, Wang and Xu 19]. GNTK is an application …
This paper presents a constrained policy gradient algorithm. We introduce constraints for safe learning with the following steps. First, learning is slowed down (lazy learning) so that the episodic policy change can be computed with the help of the policy gradient theorem and the neural tangent kernel. Then, this enables us the evaluation of the policy at arbitrary states too. In the same spirit, learning can be guided, ensuring safety via augmenting episode batches with states where the desired action probabilities are prescribed. Finally, exogenous discounted sum of future rewards (returns) …
Abstract Generative adversarial networks (GANs) have achieved impressive performance in data synthesis and have driven the development of many applications. However, GANs are known to be hard to train due to their bilevel objective, which leads to the problems of convergence, mode collapse, and gradient vanishing. In this paper, we propose a new generative model called the generative adversarial NTK (GA-NTK) that has a single-level objective. The GA-NTK keeps the spirit of adversarial learning (which helps generate plausible data) while avoiding the training difficulties of GANs. This is done …
Identifying unfamiliar inputs, also known as out-of-distribution (OOD) detection, is a crucial property of any decision making process. A simple and empirically validated technique is based on deep ensembles where the variance of predictions over different neural networks acts as a substitute for input uncertainty. Nevertheless, a theoretical understanding of the inductive biases leading to the performance of deep ensemble's uncertainty estimation is missing. To improve our description of their behavior, we study deep ensembles with large layer widths operating in simplified linear training re…
The study of deep neural networks (DNNs) in the infinite-width limit, via the so-called neural tangent kernel (NTK) approach, has provided new insights into the dynamics of learning, generalization, and the impact of initialization. One key DNN architecture remains to be kernelized, namely, the recurrent neural network (RNN). In this paper we introduce and study the Recurrent Neural Tangent Kernel (RNTK), which provides new insights into the behavior of overparametrized RNNs. A key property of the RNTK should greatly benefit practitioners is its ability to compare inputs of different length. T…
Weizmann Institute of Science（魏茨曼科学研究所）；University of Maryland at College Park（马里兰大学帕克分校）
We study the properties of various over-parametrized convolutional neural architectures through their respective Gaussian process and neural tangent kernels. We prove that, with normalized multi-channel input and ReLU activation, the eigenfunctions of these kernels with the uniform measure are formed by products of spherical harmonics, defined over the channels of the different pixels. We next use hierarchical factorizable kernels to bound their respective eigenvalues. We show that the eigenvalues decay polynomially, quantify the rate of decay, and derive measures that reflect the composition …
Simons Institute for the Theory of Computing, University of California, Berkeley（加州大学伯克利分校西蒙斯理论计算研究所）；Department of Statistics and Data Science, Yale University（耶鲁大学统计与数据科学系）
We prove that the reproducing kernel Hilbert spaces (RKHS) of a deep neural tangent kernel and the Laplace kernel include the same set of functions, when both kernels are restricted to the sphere $\mathbb{S}^{d-1}$. Additionally, we prove that the exponential power kernel with a smaller power (making the kernel less smooth) leads to a larger RKHS, when it is restricted to the sphere $\mathbb{S}^{d-1}$ and when it is defined on the entire $\mathbb{R}^d$.
National Institute of Advanced Industrial Science and Technology（产业技术综合研究所）
In this paper, we theoretically prove that the deep ReLU neural networks do not lie in spurious local minima in the loss landscape under the Neural Tangent Kernel (NTK) regime, that is, in the gradient descent training dynamics of the deep ReLU neural networks whose parameters are initialized by a normal distribution in the limit as the widths of the hidden layers tend to infinity.
