Incorporating Domain Differential Equations into Graph Convolutional Networks to Lower Generalization Discrepancy

Ensuring both accuracy and robustness in time series prediction is critical to many applications, ranging from urban planning to pandemic management. With sufficient training data where all spatiotemporal patterns are well-represented, existing deep-learning models can make reasonably accurate predictions. However, existing methods fail when the training data are drawn from different circumstances (e.g., traffic patterns on regular days) compared to test data (e.g., traffic patterns after a natural disaster). Such challenges are usually classified under domain generalization. In this work, we show that one way to address this challenge in the context of spatiotemporal prediction is by incorporating domain differential equations into Graph Convolutional Networks (GCNs). We theoretically derive conditions where GCNs incorporating such domain differential equations are robust to mismatched training and testing data compared to baseline domain agnostic models. To support our theory, we propose two domain-differential-equation-informed networks called Reaction-Diffusion Graph Convolutional Network (RDGCN), which incorporates differential equations for traffic speed evolution, and Susceptible-Infectious-Recovered Graph Convolutional Network (SIRGCN), which incorporates a disease propagation model. Both RDGCN and SIRGCN are based on reliable and interpretable domain differential equations that allow the models to generalize to unseen patterns. We experimentally show that RDGCN and SIRGCN are more robust with mismatched testing data than the state-of-the-art deep learning methods.

Hypothesis Spaces for Deep Learning

This paper introduces a hypothesis space for deep learning that employs deep neural networks (DNNs). By treating a DNN as a function of two variables, the physical variable and parameter variable, we consider the primitive set of the DNNs for the parameter variable located in a set of the weight matrices and biases determined by a prescribed depth and widths of the DNNs. We then complete the linear span of the primitive DNN set in a weak* topology to construct a Banach space of functions of the physical variable. We prove that the Banach space so constructed is a reproducing kernel Banach space (RKBS) and construct its reproducing kernel. We investigate two learning models, regularized learning and minimum interpolation problem in the resulting RKBS, by establishing representer theorems for solutions of the learning models. The representer theorems unfold that solutions of these learning models can be expressed as linear combination of a finite number of kernel sessions determined by given data and the reproducing kernel.

Deep Neural Network Solutions for Oscillatory Fredholm Integral Equations

We studied the use of deep neural networks (DNNs) in the numerical solution of the oscillatory Fredholm integral equation of the second kind. It is known that the solution of the equation exhibits certain oscillatory behaviors due to the oscillation of the kernel. It was pointed out recently that standard DNNs favour low frequency functions, and as a result, they often produce poor approximation for functions containing high frequency components. We addressed this issue in this study. We first developed a numerical method for solving the equation with DNNs as an approximate solution by designing a numerical quadrature that tailors to computing oscillatory integrals involving DNNs. We proved that the error of the DNN approximate solution of the equation is bounded by the training loss and the quadrature error. We then proposed a multi-grade deep learning (MGDL) model to overcome the spectral bias issue of neural networks. Numerical experiments demonstrate that the MGDL model is effective in extracting multiscale information of the oscillatory solution and overcoming the spectral bias issue from which a standard DNN model suffers.

Multi-Grade Deep Learning for Partial Differential Equations with Applications to the Burgers Equation

We develop in this paper a multi-grade deep learning method for solving nonlinear partial differential equations (PDEs). Deep neural networks (DNNs) have received super performance in solving PDEs in addition to their outstanding success in areas such as natural language processing, computer vision, and robotics. However, training a very deep network is often a challenging task. As the number of layers of a DNN increases, solving a large-scale non-convex optimization problem that results in the DNN solution of PDEs becomes more and more difficult, which may lead to a decrease rather than an increase in predictive accuracy. To overcome this challenge, we propose a two-stage multi-grade deep learning (TS-MGDL) method that breaks down the task of learning a DNN into several neural networks stacked on top of each other in a staircase-like manner. This approach allows us to mitigate the complexity of solving the non-convex optimization problem with large number of parameters and learn residual components left over from previous grades efficiently. We prove that each grade/stage of the proposed TS-MGDL method can reduce the value of the loss function and further validate this fact through numerical experiments. Although the proposed method is applicable to general PDEs, implementation in this paper focuses only on the 1D, 2D, and 3D viscous Burgers equations. Experimental results show that the proposed two-stage multi-grade deep learning method enables efficient learning of solutions of the equations and outperforms existing single-grade deep learning methods in predictive accuracy. Specifically, the predictive errors of the single-grade deep learning are larger than those of the TS-MGDL method in 26-60, 4-31 and 3-12 times, for the 1D, 2D, and 3D equations, respectively.

Uniform Convergence of Deep Neural Networks with Lipschitz Continuous Activation Functions and Variable Widths

We consider deep neural networks with a Lipschitz continuous activation function and with weight matrices of variable widths. We establish a uniform convergence analysis framework in which sufficient conditions on weight matrices and bias vectors together with the Lipschitz constant are provided to ensure uniform convergence of the deep neural networks to a meaningful function as the number of their layers tends to infinity. In the framework, special results on uniform convergence of deep neural networks with a fixed width, bounded widths and unbounded widths are presented. In particular, as convolutional neural networks are special deep neural networks with weight matrices of increasing widths, we put forward conditions on the mask sequence which lead to uniform convergence of resulting convolutional neural networks. The Lipschitz continuity assumption on the activation functions allows us to include in our theory most of commonly used activation functions in applications.

Sparse Representer Theorems for Learning in Reproducing Kernel Banach Spaces

Sparsity of a learning solution is a desirable feature in machine learning. Certain reproducing kernel Banach spaces (RKBSs) are appropriate hypothesis spaces for sparse learning methods. The goal of this paper is to understand what kind of RKBSs can promote sparsity for learning solutions. We consider two typical learning models in an RKBS: the minimum norm interpolation (MNI) problem and the regularization problem. We first establish an explicit representer theorem for solutions of these problems, which represents the extreme points of the solution set by a linear combination of the extreme points of the subdifferential set, of the norm function, which is data-dependent. We then propose sufficient conditions on the RKBS that can transform the explicit representation of the solutions to a sparse kernel representation having fewer terms than the number of the observed data. Under the proposed sufficient conditions, we investigate the role of the regularization parameter on sparsity of the regularized solutions. We further show that two specific RKBSs: the sequence space $\ell_1(\mathbb{N})$ and the measure space can have sparse representer theorems for both MNI and regularization models.

Successive Affine Learning for Deep Neural Networks

This paper introduces a successive affine learning (SAL) model for constructing deep neural networks (DNNs). Traditionally, a DNN is built by solving a non-convex optimization problem. It is often challenging to solve such a problem numerically due to its non-convexity and having a large number of layers. To address this challenge, inspired by the human education system, the multi-grade deep learning (MGDL) model was recently initiated by the author of this paper. The MGDL model learns a DNN in several grades, in each of which one constructs a shallow DNN consisting of a small number of layers. The MGDL model still requires solving several non-convex optimization problems. The proposed SAL model mutates from the MGDL model. Noting that each layer of a DNN consists of an affine map followed by an activation function, we propose to learn the affine map by solving a quadratic/convex optimization problem which involves the activation function only {\it after} the weight matrix and the bias vector for the current layer have been trained. In the context of function approximation, for a given function the SAL model generates an orthogonal expansion of the function with adaptive basis functions in the form of DNNs. We establish the Pythagorean identity and the Parseval identity for the orthogonal system generated by the SAL model. Moreover, we provide a convergence theorem of the SAL process in the sense that either it terminates after a finite number of grades or the norms of its optimal error functions strictly decrease to a limit as the grade number increases to infinity. Furthermore, we present numerical examples of proof of concept which demonstrate that the proposed SAL model significantly outperforms the traditional deep learning model.

Multi-Grade Deep Learning

The current deep learning model is of a single-grade, that is, it learns a deep neural network by solving a single nonconvex optimization problem. When the layer number of the neural network is large, it is computationally challenging to carry out such a task efficiently. Inspired by the human education process which arranges learning in grades, we propose a multi-grade learning model: We successively solve a number of optimization problems of small sizes, which are organized in grades, to learn a shallow neural network for each grade. Specifically, the current grade is to learn the leftover from the previous grade. In each of the grades, we learn a shallow neural network stacked on the top of the neural network, learned in the previous grades, which remains unchanged in training of the current and future grades. By dividing the task of learning a deep neural network into learning several shallow neural networks, one can alleviate the severity of the nonconvexity of the original optimization problem of a large size. When all grades of the learning are completed, the final neural network learned is a stair-shape neural network, which is the superposition of networks learned from all grades. Such a model enables us to learn a deep neural network much more effectively and efficiently. Moreover, multi-grade learning naturally leads to adaptive learning. We prove that in the context of function approximation if the neural network generated by a new grade is nontrivial, the optimal error of the grade is strictly reduced from the optimal error of the previous grade. Furthermore, we provide several proof-of-concept numerical examples which demonstrate that the proposed multi-grade model outperforms significantly the traditional single-grade model and is much more robust than the traditional model.

Sparse Deep Neural Network for Nonlinear Partial Differential Equations

More competent learning models are demanded for data processing due to increasingly greater amounts of data available in applications. Data that we encounter often have certain embedded sparsity structures. That is, if they are represented in an appropriate basis, their energies can concentrate on a small number of basis functions. This paper is devoted to a numerical study of adaptive approximation of solutions of nonlinear partial differential equations whose solutions may have singularities, by deep neural networks (DNNs) with a sparse regularization with multiple parameters. Noting that DNNs have an intrinsic multi-scale structure which is favorable for adaptive representation of functions, by employing a penalty with multiple parameters, we develop DNNs with a multi-scale sparse regularization (SDNN) for effectively representing functions having certain singularities. We then apply the proposed SDNN to numerical solutions of the Burgers equation and the Schr\"odinger equation. Numerical examples confirm that solutions generated by the proposed SDNN are sparse and accurate.

Convergence of Deep Neural Networks with General Activation Functions and Pooling

Deep neural networks, as a powerful system to represent high dimensional complex functions, play a key role in deep learning. Convergence of deep neural networks is a fundamental issue in building the mathematical foundation for deep learning. We investigated the convergence of deep ReLU networks and deep convolutional neural networks in two recent researches (arXiv:2107.12530, 2109.13542). Only the Rectified Linear Unit (ReLU) activation was studied therein, and the important pooling strategy was not considered. In this current work, we study the convergence of deep neural networks as the depth tends to infinity for two other important activation functions: the leaky ReLU and the sigmoid function. Pooling will also be studied. As a result, we prove that the sufficient condition established in arXiv:2107.12530, 2109.13542 is still sufficient for the leaky ReLU networks. For contractive activation functions such as the sigmoid function, we establish a weaker sufficient condition for uniform convergence of deep neural networks.