We address the non-convex optimisation problem of finding a sparse matrix on the Stiefel manifold (matrices with mutually orthogonal columns of unit length) that maximises (or minimises) a quadratic objective function. Optimisation problems on the Stiefel manifold occur for example in spectral relaxations of various combinatorial problems, such as graph matching, clustering, or permutation synchronisation. Although sparsity is a desirable property in such settings, it is mostly neglected in spectral formulations since existing solvers, e.g. based on eigenvalue decomposition, are unable to account for sparsity while at the same time maintaining global optimality guarantees. We fill this gap and propose a simple yet effective sparsity-promoting modification of the Orthogonal Iteration algorithm for finding the dominant eigenspace of a matrix. By doing so, we can guarantee that our method finds a Stiefel matrix that is globally optimal with respect to the quadratic objective function, while in addition being sparse. As a motivating application we consider the task of permutation synchronisation, which can be understood as a constrained clustering problem that has particular relevance for matching multiple images or 3D shapes in computer vision, computer graphics, and beyond. We demonstrate that the proposed approach outperforms previous methods in this domain.
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Causal structure learning is a key problem in many domains. Causal structures can be learnt by performing experiments on the system of interest. We address the largely unexplored problem of designing a batch of experiments that each simultaneously intervene on multiple variables. While potentially more informative than the commonly considered single-variable interventions, selecting such interventions is algorithmically much more challenging, due to the doubly-exponential combinatorial search space over sets of composite interventions. In this paper, we develop efficient algorithms for optimizing different objective functions quantifying the informativeness of a budget-constrained batch of experiments. By establishing novel submodularity properties of these objectives, we provide approximation guarantees for our algorithms. Our algorithms empirically perform superior to both random interventions and algorithms that only select single-variable interventions.
Constrained tensor and matrix factorization models allow to extract interpretable patterns from multiway data. Therefore identifiability properties and efficient algorithms for constrained low-rank approximations are nowadays important research topics. This work deals with columns of factor matrices of a low-rank approximation being sparse in a known and possibly overcomplete basis, a model coined as Dictionary-based Low-Rank Approximation (DLRA). While earlier contributions focused on finding factor columns inside a dictionary of candidate columns, i.e. one-sparse approximations, this work is the first to tackle DLRA with sparsity larger than one. I propose to focus on the sparse-coding subproblem coined Mixed Sparse-Coding (MSC) that emerges when solving DLRA with an alternating optimization strategy. Several algorithms based on sparse-coding heuristics (greedy methods, convex relaxations) are provided to solve MSC. The performance of these heuristics is evaluated on simulated data. Then, I show how to adapt an efficient MSC solver based on the LASSO to compute Dictionary-based Matrix Factorization and Canonical Polyadic Decomposition in the context of hyperspectral image processing and chemometrics. These experiments suggest that DLRA extends the modeling capabilities of low-rank approximations, helps reducing estimation variance and enhances the identifiability and interpretability of estimated factors.
We present a general methodology for using unlabeled data to design semi supervised learning (SSL) variants of the Empirical Risk Minimization (ERM) learning process. Focusing on generalized linear regression, we analyze of the effectiveness of our SSL approach in improving prediction performance. The key ideas are carefully considering the null model as a competitor, and utilizing the unlabeled data to determine signal-noise combinations where SSL outperforms both supervised learning and the null model. We then use SSL in an adaptive manner based on estimation of the signal and noise. In the special case of linear regression with Gaussian covariates, we prove that the non-adaptive SSL version is in fact not capable of improving on both the supervised estimator and the null model simultaneously, beyond a negligible O(1/n) term. On the other hand, the adaptive model presented in this work, can achieve a substantial improvement over both competitors simultaneously, under a variety of settings. This is shown empirically through extensive simulations, and extended to other scenarios, such as non-Gaussian covariates, misspecified linear regression, or generalized linear regression with non-linear link functions.
This paper presents a novel Bayesian approach for hyperspectral image unmixing. The observed pixels are modeled by a linear combination of material signatures weighted by their corresponding abundances. A spike-and-slab abundance prior is adopted to promote sparse mixtures and an Ising prior model is used to capture spatial correlation of the mixture support across pixels. We approximate the posterior distribution of the abundances using the expectation-propagation (EP) method. We show that it can significantly reduce the computational complexity of the unmixing stage and meanwhile provide uncertainty measures, compared to expensive Monte Carlo strategies traditionally considered for uncertainty quantification. Moreover, many variational parameters within each EP factor can be updated in a parallel manner, which enables mapping of efficient algorithmic architectures based on graphics processing units (GPU). Under the same approximate Bayesian framework, we then extend the proposed algorithm to semi-supervised unmixing, whereby the abundances are viewed as latent variables and the expectation-maximization (EM) algorithm is used to refine the endmember matrix. Experimental results on synthetic data and real hyperspectral data illustrate the benefits of the proposed framework over state-of-art linear unmixing methods.
Graph neural networks, a popular class of models effective in a wide range of graph-based learning tasks, have been shown to be vulnerable to adversarial attacks. While the majority of the literature focuses on such vulnerability in node-level classification tasks, little effort has been dedicated to analysing adversarial attacks on graph-level classification, an important problem with numerous real-life applications such as biochemistry and social network analysis. The few existing methods often require unrealistic setups, such as access to internal information of the victim models, or an impractically-large number of queries. We present a novel Bayesian optimisation-based attack method for graph classification models. Our method is black-box, query-efficient and parsimonious with respect to the perturbation applied. We empirically validate the effectiveness and flexibility of the proposed method on a wide range of graph classification tasks involving varying graph properties, constraints and modes of attack. Finally, we analyse common interpretable patterns behind the adversarial samples produced, which may shed further light on the adversarial robustness of graph classification models.
Many representative graph neural networks, $e.g.$, GPR-GNN and ChebyNet, approximate graph convolutions with graph spectral filters. However, existing work either applies predefined filter weights or learns them without necessary constraints, which may lead to oversimplified or ill-posed filters. To overcome these issues, we propose $\textit{BernNet}$, a novel graph neural network with theoretical support that provides a simple but effective scheme for designing and learning arbitrary graph spectral filters. In particular, for any filter over the normalized Laplacian spectrum of a graph, our BernNet estimates it by an order-$K$ Bernstein polynomial approximation and designs its spectral property by setting the coefficients of the Bernstein basis. Moreover, we can learn the coefficients (and the corresponding filter weights) based on observed graphs and their associated signals and thus achieve the BernNet specialized for the data. Our experiments demonstrate that BernNet can learn arbitrary spectral filters, including complicated band-rejection and comb filters, and it achieves superior performance in real-world graph modeling tasks.
It is known that the current graph neural networks (GNNs) are difficult to make themselves deep due to the problem known as \textit{over-smoothing}. Multi-scale GNNs are a promising approach for mitigating the over-smoothing problem. However, there is little explanation of why it works empirically from the viewpoint of learning theory. In this study, we derive the optimization and generalization guarantees of transductive learning algorithms that include multi-scale GNNs. Using the boosting theory, we prove the convergence of the training error under weak learning-type conditions. By combining it with generalization gap bounds in terms of transductive Rademacher complexity, we show that a test error bound of a specific type of multi-scale GNNs that decreases corresponding to the depth under the conditions. Our results offer theoretical explanations for the effectiveness of the multi-scale structure against the over-smoothing problem. We apply boosting algorithms to the training of multi-scale GNNs for real-world node prediction tasks. We confirm that its performance is comparable to existing GNNs, and the practical behaviors are consistent with theoretical observations. Code is available at //github.com/delta2323/GB-GNN
We propose a scalable Gromov-Wasserstein learning (S-GWL) method and establish a novel and theoretically-supported paradigm for large-scale graph analysis. The proposed method is based on the fact that Gromov-Wasserstein discrepancy is a pseudometric on graphs. Given two graphs, the optimal transport associated with their Gromov-Wasserstein discrepancy provides the correspondence between their nodes and achieves graph matching. When one of the graphs has isolated but self-connected nodes ($i.e.$, a disconnected graph), the optimal transport indicates the clustering structure of the other graph and achieves graph partitioning. Using this concept, we extend our method to multi-graph partitioning and matching by learning a Gromov-Wasserstein barycenter graph for multiple observed graphs; the barycenter graph plays the role of the disconnected graph, and since it is learned, so is the clustering. Our method combines a recursive $K$-partition mechanism with a regularized proximal gradient algorithm, whose time complexity is $\mathcal{O}(K(E+V)\log_K V)$ for graphs with $V$ nodes and $E$ edges. To our knowledge, our method is the first attempt to make Gromov-Wasserstein discrepancy applicable to large-scale graph analysis and unify graph partitioning and matching into the same framework. It outperforms state-of-the-art graph partitioning and matching methods, achieving a trade-off between accuracy and efficiency.
This paper addresses the problem of formally verifying desirable properties of neural networks, i.e., obtaining provable guarantees that neural networks satisfy specifications relating their inputs and outputs (robustness to bounded norm adversarial perturbations, for example). Most previous work on this topic was limited in its applicability by the size of the network, network architecture and the complexity of properties to be verified. In contrast, our framework applies to a general class of activation functions and specifications on neural network inputs and outputs. We formulate verification as an optimization problem (seeking to find the largest violation of the specification) and solve a Lagrangian relaxation of the optimization problem to obtain an upper bound on the worst case violation of the specification being verified. Our approach is anytime i.e. it can be stopped at any time and a valid bound on the maximum violation can be obtained. We develop specialized verification algorithms with provable tightness guarantees under special assumptions and demonstrate the practical significance of our general verification approach on a variety of verification tasks.
Network embedding aims to learn low-dimensional representations of nodes in a network, while the network structure and inherent properties are preserved. It has attracted tremendous attention recently due to significant progress in downstream network learning tasks, such as node classification, link prediction, and visualization. However, most existing network embedding methods suffer from the expensive computations due to the large volume of networks. In this paper, we propose a $10\times \sim 100\times$ faster network embedding method, called Progle, by elegantly utilizing the sparsity property of online networks and spectral analysis. In Progle, we first construct a \textit{sparse} proximity matrix and train the network embedding efficiently via sparse matrix decomposition. Then we introduce a network propagation pattern via spectral analysis to incorporate local and global structure information into the embedding. Besides, this model can be generalized to integrate network information into other insufficiently trained embeddings at speed. Benefiting from sparse spectral network embedding, our experiment on four different datasets shows that Progle outperforms or is comparable to state-of-the-art unsupervised comparison approaches---DeepWalk, LINE, node2vec, GraRep, and HOPE, regarding accuracy, while is $10\times$ faster than the fastest word2vec-based method. Finally, we validate the scalability of Progle both in real large-scale networks and multiple scales of synthetic networks.
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