Nowadays, graph-structured data are increasingly used to model complex systems. Meanwhile, detecting anomalies from graph has become a vital research problem of pressing societal concerns. Anomaly detection is an unsupervised learning task of identifying rare data that differ from the majority. As one of the dominant anomaly detection algorithms, One Class Support Vector Machine has been widely used to detect outliers. However, those traditional anomaly detection methods lost their effectiveness in graph data. Since traditional anomaly detection methods are stable, robust and easy to use, it is vitally important to generalize them to graph data. In this work, we propose One Class Graph Neural Network (OCGNN), a one-class classification framework for graph anomaly detection. OCGNN is designed to combine the powerful representation ability of Graph Neural Networks along with the classical one-class objective. Compared with other baselines, OCGNN achieves significant improvements in extensive experiments.

In this article, we describe the algorithms for causal structure learning from time series data that won the Causality 4 Climate competition at the Conference on Neural Information Processing Systems 2019 (NeurIPS). We examine how our combination of established ideas achieves competitive performance on semi-realistic and realistic time series data exhibiting common challenges in real-world Earth sciences data. In particular, we discuss a) a rationale for leveraging linear methods to identify causal links in non-linear systems, b) a simulation-backed explanation as to why large regression coefficients may predict causal links better in practice than small p-values and thus why normalising the data may sometimes hinder causal structure learning. For benchmark usage, we provide implementations at https://github.com/sweichwald/tidybench and detail the algorithms here. We propose the presented competition-proven methods for baseline benchmark comparisons to guide the development of novel algorithms for structure learning from time series.

Distributed stochastic gradient descent (SGD) is essential for scaling the machine learning algorithms to a large number of computing nodes. However, the infrastructures variability such as high communication delay or random node slowdown greatly impedes the performance of distributed SGD algorithm, especially in a wireless system or sensor networks. In this paper, we propose an algorithmic approach named Overlap-Local-SGD (and its momentum variant) to overlap the communication and computation so as to speedup the distributed training procedure. The approach can help to mitigate the straggler effects as well. We achieve this by adding an anchor model on each node. After multiple local updates, locally trained models will be pulled back towards the synchronized anchor model rather than communicating with others. Experimental results of training a deep neural network on CIFAR-10 dataset demonstrate the effectiveness of Overlap-Local-SGD. We also provide a convergence guarantee for the proposed algorithm under non-convex objective functions.

Knot-based, sparse Gaussian processes have enjoyed considerable success as scalable approximations to full Gaussian processes. Problems can occur, however, when knot selection is done by optimizing the marginal likelihood. For example, the marginal likelihood surface is highly multimodal, which can cause suboptimal knot placement where some knots serve practically no function. This is especially a problem when many more knots are used than are necessary, resulting in extra computational cost for little to no gains in accuracy. We propose a one-at-a-time knot selection algorithm to select both the number and placement of knots. Our algorithm uses Bayesian optimization to efficiently propose knots that are likely to be good and largely avoids the pathologies encountered when using the marginal likelihood as the objective function. We provide empirical results showing improved accuracy and speed over the current standard approaches.

The mixed membership stochastic blockmodel (MMSB) is a popular framework for community detection and network generation. It learns a low-rank mixed membership representation for each node across communities by exploiting the underlying graph structure. MMSB assumes that the membership distributions of the nodes are independently drawn from a Dirichlet distribution, which limits its capability to model highly correlated graph structures that exist in real-world networks. In this paper, we present a flexible richly structured MMSB model, \textit{Struct-MMSB}, that uses a recently developed statistical relational learning model, hinge-loss Markov random fields (HL-MRFs), as a structured prior to model complex dependencies among node attributes, multi-relational links, and their relationship with mixed-membership distributions. Our model is specified using a probabilistic programming templating language that uses weighted first-order logic rules, which enhances the model's interpretability. Further, our model is capable of learning latent characteristics in real-world networks via meaningful latent variables encoded as a complex combination of observed features and membership distributions. We present an expectation-maximization based inference algorithm that learns latent variables and parameters iteratively, a scalable stochastic variation of the inference algorithm, and a method to learn the weights of HL-MRF structured priors. We evaluate our model on six datasets across three different types of networks and corresponding modeling scenarios and demonstrate that our models are able to achieve an improvement of 15\% on average in test log-likelihood and faster convergence when compared to state-of-the-art network models.

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph. We also introduce two new networks based on this layer: memory-based GNN (MemGNN) and graph memory network (GMN) that can learn hierarchical graph representations. The experimental results shows that the proposed models achieve state-of-the-art results in eight out of nine graph classification and regression benchmarks. We also show that the learned representations could correspond to chemical features in the molecule data. Code and reference implementations are released at: https://github.com/amirkhas/GraphMemoryNet

In this contribution, we augment the metric learning setting by introducing a parametric pseudo-distance, trained jointly with the encoder. Several interpretations are thus drawn for the learned distance-like model's output. We first show it approximates a likelihood ratio which can be used for hypothesis tests, and that it further induces a large divergence across the joint distributions of pairs of examples from the same and from different classes. Evaluation is performed under the verification setting consisting of determining whether sets of examples belong to the same class, even if such classes are novel and were never presented to the model during training. Empirical evaluation shows such method defines an end-to-end approach for the verification problem, able to attain better performance than simple scorers such as those based on cosine similarity and further outperforming widely used downstream classifiers. We further observe training is much simplified under the proposed approach compared to metric learning with actual distances, requiring no complex scheme to harvest pairs of examples.

Despite the vast success of Deep Neural Networks in numerous application domains, it has been shown that such models are not robust i.e., they are vulnerable to small adversarial perturbations of the input. While extensive work has been done on why such perturbations occur or how to successfully defend against them, we still do not have a complete understanding of robustness. In this work, we investigate the connection between robustness and simplicity. We find that simpler classifiers, formed by reducing the number of output classes, are less susceptible to adversarial perturbations. Consequently, we demonstrate that decomposing a complex multiclass model into an aggregation of binary models enhances robustness. This behavior is consistent across different datasets and model architectures and can be combined with known defense techniques such as adversarial training. Moreover, we provide further evidence of a disconnect between standard and robust learning regimes. In particular, we show that elaborate label information can help standard accuracy but harm robustness.

In multiclass classification, the goal is to learn how to predict a random label $Y$, valued in $\mathcal{Y}=\{1,\; \ldots,\; K \}$ with $K\geq 3$, based upon observing a r.v. $X$, taking its values in $\mathbb{R}^q$ with $q\geq 1$ say, by means of a classification rule $g:\mathbb{R}^q\to \mathcal{Y}$ with minimum probability of error $\mathbb{P}\{Y\neq g(X) \}$. However, in a wide variety of situations, the task targeted may be more ambitious, consisting in sorting all the possible label values $y$ that may be assigned to $X$ by decreasing order of the posterior probability $\eta_y(X)=\mathbb{P}\{Y=y \mid X \}$. This article is devoted to the analysis of this statistical learning problem, halfway between multiclass classification and posterior probability estimation (regression) and referred to as label ranking here. We highlight the fact that it can be viewed as a specific variant of ranking median regression (RMR), where, rather than observing a random permutation $\Sigma$ assigned to the input vector $X$ and drawn from a Bradley-Terry-Luce-Plackett model with conditional preference vector $(\eta_1(X),\; \ldots,\; \eta_K(X))$, the sole information available for training a label ranking rule is the label $Y$ ranked on top, namely $\Sigma^{-1}(1)$. Inspired by recent results in RMR, we prove that under appropriate noise conditions, the One-Versus-One (OVO) approach to multiclassification yields, as a by-product, an optimal ranking of the labels with overwhelming probability. Beyond theoretical guarantees, the relevance of the approach to label ranking promoted in this article is supported by experimental results.

In this paper, we consider survival analysis with right-censored data which is a common situation in predictive maintenance and health field. We propose a model based on the estimation of two-parameter Weibull distribution conditionally to the features. To achieve this result, we describe a neural network architecture and the associated loss functions that takes into account the right-censored data. We extend the approach to a finite mixture of two-parameter Weibull distributions. We first validate that our model is able to precisely estimate the right parameters of the conditional Weibull distribution on synthetic datasets. In numerical experiments on two real-word datasets (METABRIC and SEER), our model outperforms the state-of-the-art methods. We also demonstrate that our approach can consider any survival time horizon.