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Batch normalization (BN) has become a critical component across diverse deep neural networks. The network with BN is invariant to positively linear re-scale transformation, which makes there exist infinite functionally equivalent networks with different scales of weights. However, optimizing these equivalent networks with the first-order method such as stochastic gradient descent will obtain a series of iterates converging to different local optima owing to their different gradients across training. To obviate this, we propose a quotient manifold \emph{PSI manifold}, in which all the equivalent weights of the network with BN are regarded as the same element. Next, we construct gradient descent and stochastic gradient descent on the proposed PSI manifold to train the network with BN. The two algorithms guarantee that every group of equivalent weights (caused by positively re-scaling) converge to the equivalent optima. Besides that, we give convergence rates of the proposed algorithms on the PSI manifold. The results show that our methods accelerate training compared with the algorithms on the Euclidean weight space. Finally, empirical results verify that our algorithms consistently improve the existing methods in both convergence rate and generalization ability under various experimental settings.

We discover restrained numerical instabilities in current training practices of deep networks with SGD. We show numerical error (on the order of the smallest floating point bit) induced from floating point arithmetic in training deep nets can be amplified significantly and result in significant test accuracy variance, comparable to the test accuracy variance due to stochasticity in SGD. We show how this is likely traced to instabilities of the optimization dynamics that are restrained, i.e., localized over iterations and regions of the weight tensor space. We do this by presenting a theoretical framework using numerical analysis of partial differential equations (PDE), and analyzing the gradient descent PDE of a simplified convolutional neural network (CNN). We show that it is stable only under certain conditions on the learning rate and weight decay. We reproduce the localized instabilities in the PDE for the simplified network, which arise when the conditions are violated.

We study stochastic gradient descent for solving conditional stochastic optimization problems, in which an objective to be minimized is given by a parametric nested expectation with an outer expectation taken with respect to one random variable and an inner conditional expectation with respect to the other random variable. The gradient of such a parametric nested expectation is again expressed as a nested expectation, which makes it hard for the standard nested Monte Carlo estimator to be unbiased. In this paper, we show under some conditions that a multilevel Monte Carlo gradient estimator is unbiased and has finite variance and finite expected computational cost, so that the standard theory from stochastic optimization for a parametric (non-nested) expectation directly applies. We also discuss a special case for which yet another unbiased gradient estimator with finite variance and cost can be constructed.

An important characteristic of neural networks is their ability to learn representations of the input data with effective features for prediction, which is believed to be a key factor to their superior empirical performance. To better understand the source and benefit of feature learning in neural networks, we consider learning problems motivated by practical data, where the labels are determined by a set of class relevant patterns and the inputs are generated from these along with some background patterns. We prove that neural networks trained by gradient descent can succeed on these problems. The success relies on the emergence and improvement of effective features, which are learned among exponentially many candidates efficiently by exploiting the data (in particular, the structure of the input distribution). In contrast, no linear models on data-independent features of polynomial sizes can learn to as good errors. Furthermore, if the specific input structure is removed, then no polynomial algorithm in the Statistical Query model can learn even weakly. These results provide theoretical evidence showing that feature learning in neural networks depends strongly on the input structure and leads to the superior performance. Our preliminary experimental results on synthetic and real data also provide positive support.

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximal clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find a large set of nodes and the other which acts as a surrogate for the constraint that the nodes form a clique. We then use this loss to train a novel GNN architecture that outputs a vector representing the probability for each node to be part of the MC and apply a rule-based decoder to make our final prediction. The incorporation of the scattering transform alleviates the so-called oversmoothing problem that is often encountered in GNNs and would degrade the performance of our proposed setup. Our empirical results demonstrate that our method outperforms representative GNN baselines in terms of solution accuracy and inference speed as well as conventional solvers like GUROBI with limited time budgets.

Many important machine learning applications involve regularized nonconvex bi-level optimization. However, the existing gradient-based bi-level optimization algorithms cannot handle nonconvex or nonsmooth regularizers, and they suffer from a high computation complexity in nonconvex bi-level optimization. In this work, we study a proximal gradient-type algorithm that adopts the approximate implicit differentiation (AID) scheme for nonconvex bi-level optimization with possibly nonconvex and nonsmooth regularizers. In particular, the algorithm applies the Nesterov's momentum to accelerate the computation of the implicit gradient involved in AID. We provide a comprehensive analysis of the global convergence properties of this algorithm through identifying its intrinsic potential function. In particular, we formally establish the convergence of the model parameters to a critical point of the bi-level problem, and obtain an improved computation complexity $\mathcal{O}(\kappa^{3.5}\epsilon^{-2})$ over the state-of-the-art result. Moreover, we analyze the asymptotic convergence rates of this algorithm under a class of local nonconvex geometries characterized by a {\L}ojasiewicz-type gradient inequality. Experiment on hyper-parameter optimization demonstrates the effectiveness of our algorithm.

Despite the vast empirical success of neural networks, theoretical understanding of the training procedures remains limited, especially in providing performance guarantees of testing performance due to the non-convex nature of the optimization problem. The current paper investigates an alternative approach of neural network training by reducing to another problem with convex structure -- to solve a monotone variational inequality (MVI) -- inspired by a recent work of (Juditsky & Nemirovsky, 2019). The solution to MVI can be found by computationally efficient procedures, and importantly, this leads to performance guarantee of $\ell_2$ and $\ell_{\infty}$ bounds on model recovery and prediction accuracy under the theoretical setting of training a single-layer linear neural network. In addition, we study the use of MVI for training multi-layer neural networks and propose a practical algorithm called \textit{stochastic variational inequality} (SVI), and demonstrate its applicability in training fully-connected neural networks and graph neural networks (GNN) (SVI is completely general and can be used to train other types of neural networks). We demonstrate the competitive or better performance of SVI compared to widely-used stochastic gradient descent methods on both synthetic and real network data prediction tasks regarding various performance metrics, especially in the improved efficiency in the early stage of training.

With the advances of data-driven machine learning research, a wide variety of prediction problems have been tackled. It has become critical to explore how machine learning and specifically deep learning methods can be exploited to analyse healthcare data. A major limitation of existing methods has been the focus on grid-like data; however, the structure of physiological recordings are often irregular and unordered which makes it difficult to conceptualise them as a matrix. As such, graph neural networks have attracted significant attention by exploiting implicit information that resides in a biological system, with interactive nodes connected by edges whose weights can be either temporal associations or anatomical junctions. In this survey, we thoroughly review the different types of graph architectures and their applications in healthcare. We provide an overview of these methods in a systematic manner, organized by their domain of application including functional connectivity, anatomical structure and electrical-based analysis. We also outline the limitations of existing techniques and discuss potential directions for future research.

In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an n-dimensional grid, and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8\% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field.

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.