Due to diverse architectures in deep neural networks (DNNs) with severe overparameterization, regularization techniques are critical for finding optimal solutions in the huge hypothesis space. In this paper, we propose an effective regularization technique, called Neighborhood Region Smoothing (NRS). NRS leverages the finding that models would benefit from converging to flat minima, and tries to regularize the neighborhood region in weight space to yield approximate outputs. Specifically, gap between outputs of models in the neighborhood region is gauged by a defined metric based on Kullback-Leibler divergence. This metric provides similar insights with the minimum description length principle on interpreting flat minima. By minimizing both this divergence and empirical loss, NRS could explicitly drive the optimizer towards converging to flat minima. We confirm the effectiveness of NRS by performing image classification tasks across a wide range of model architectures on commonly-used datasets such as CIFAR and ImageNet, where generalization ability could be universally improved. Also, we empirically show that the minima found by NRS would have relatively smaller Hessian eigenvalues compared to the conventional method, which is considered as the evidence of flat minima.
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Escaping from saddle points and finding local minimum is a central problem in nonconvex optimization. Perturbed gradient methods are perhaps the simplest approach for this problem. However, to find $(\epsilon, \sqrt{\epsilon})$-approximate local minima, the existing best stochastic gradient complexity for this type of algorithms is $\tilde O(\epsilon^{-3.5})$, which is not optimal. In this paper, we propose LENA (Last stEp shriNkAge), a faster perturbed stochastic gradient framework for finding local minima. We show that LENA with stochastic gradient estimators such as SARAH/SPIDER and STORM can find $(\epsilon, \epsilon_{H})$-approximate local minima within $\tilde O(\epsilon^{-3} + \epsilon_{H}^{-6})$ stochastic gradient evaluations (or $\tilde O(\epsilon^{-3})$ when $\epsilon_H = \sqrt{\epsilon}$). The core idea of our framework is a step-size shrinkage scheme to control the average movement of the iterates, which leads to faster convergence to the local minima.
The Monge-Amp\`ere equation is a fully nonlinear partial differential equation (PDE) of fundamental importance in analysis, geometry and in the applied sciences. In this paper we solve the Dirichlet problem associated with the Monge-Amp\`ere equation using neural networks and we show that an ansatz using deep input convex neural networks can be used to find the unique convex solution. As part of our analysis we study the effect of singularities, discontinuities and noise in the source function, we consider nontrivial domains, and we investigate how the method performs in higher dimensions. We also compare this method to an alternative approach in which standard feed-forward networks are used together with a loss function which penalizes lack of convexity.
We prove linear convergence of gradient descent to a global minimum for the training of deep residual networks with constant layer width and smooth activation function. We further show that the trained weights, as a function of the layer index, admits a scaling limit which is H\"older continuous as the depth of the network tends to infinity. The proofs are based on non-asymptotic estimates of the loss function and of norms of the network weights along the gradient descent path. We illustrate the relevance of our theoretical results to practical settings using detailed numerical experiments on supervised learning problems.
We propose a simple modification to the iterative hard thresholding (IHT) algorithm, which recovers asymptotically sparser solutions as a function of the condition number. When aiming to minimize a convex function $f(x)$ with condition number $\kappa$ subject to $x$ being an $s$-sparse vector, the standard IHT guarantee is a solution with relaxed sparsity $O(s\kappa^2)$, while our proposed algorithm, regularized IHT, returns a solution with sparsity $O(s\kappa)$. Our algorithm significantly improves over ARHT which also finds a solution of sparsity $O(s\kappa)$, as it does not require re-optimization in each iteration (and so is much faster), is deterministic, and does not require knowledge of the optimal solution value $f(x^*)$ or the optimal sparsity level $s$. Our main technical tool is an adaptive regularization framework, in which the algorithm progressively learns the weights of an $\ell_2$ regularization term that will allow convergence to sparser solutions. We also apply this framework to low rank optimization, where we achieve a similar improvement of the best known condition number dependence from $\kappa^2$ to $\kappa$.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
The growing energy and performance costs of deep learning have driven the community to reduce the size of neural networks by selectively pruning components. Similarly to their biological counterparts, sparse networks generalize just as well, if not better than, the original dense networks. Sparsity can reduce the memory footprint of regular networks to fit mobile devices, as well as shorten training time for ever growing networks. In this paper, we survey prior work on sparsity in deep learning and provide an extensive tutorial of sparsification for both inference and training. We describe approaches to remove and add elements of neural networks, different training strategies to achieve model sparsity, and mechanisms to exploit sparsity in practice. Our work distills ideas from more than 300 research papers and provides guidance to practitioners who wish to utilize sparsity today, as well as to researchers whose goal is to push the frontier forward. We include the necessary background on mathematical methods in sparsification, describe phenomena such as early structure adaptation, the intricate relations between sparsity and the training process, and show techniques for achieving acceleration on real hardware. We also define a metric of pruned parameter efficiency that could serve as a baseline for comparison of different sparse networks. We close by speculating on how sparsity can improve future workloads and outline major open problems in the field.
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges, because subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SUB-GNN, a subgraph neural network to learn disentangled subgraph representations. In particular, we propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SUB-GNN specifies three channels, each designed to capture a distinct aspect of subgraph structure, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SUB-GNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 12.4% over the strongest baseline. SUB-GNN performs exceptionally well on challenging biomedical datasets when subgraphs have complex topology and even comprise multiple disconnected components.
Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
Recently, ensemble has been applied to deep metric learning to yield state-of-the-art results. Deep metric learning aims to learn deep neural networks for feature embeddings, distances of which satisfy given constraint. In deep metric learning, ensemble takes average of distances learned by multiple learners. As one important aspect of ensemble, the learners should be diverse in their feature embeddings. To this end, we propose an attention-based ensemble, which uses multiple attention masks, so that each learner can attend to different parts of the object. We also propose a divergence loss, which encourages diversity among the learners. The proposed method is applied to the standard benchmarks of deep metric learning and experimental results show that it outperforms the state-of-the-art methods by a significant margin on image retrieval tasks.
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