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Within a prediction task, Graph Neural Networks (GNNs) use relational information as an inductive bias to enhance the model's accuracy. As task-relevant relations might be unknown, graph structure learning approaches have been proposed to learn them while solving the downstream prediction task. In this paper, we demonstrate that minimization of a point-prediction loss function, e.g., the mean absolute error, does not guarantee proper learning of the latent relational information and its associated uncertainty. Conversely, we prove that a suitable loss function on the stochastic model outputs simultaneously grants (i) the unknown adjacency matrix latent distribution and (ii) optimal performance on the prediction task. Finally, we propose a sampling-based method that solves this joint learning task. Empirical results validate our theoretical claims and demonstrate the effectiveness of the proposed approach.

Modern graph representation learning works mostly under the assumption of dealing with regularly sampled temporal graph snapshots, which is far from realistic, e.g., social networks and physical systems are characterized by continuous dynamics and sporadic observations. To address this limitation, we introduce the Temporal Graph Ordinary Differential Equation (TG-ODE) framework, which learns both the temporal and spatial dynamics from graph streams where the intervals between observations are not regularly spaced. We empirically validate the proposed approach on several graph benchmarks, showing that TG-ODE can achieve state-of-the-art performance in irregular graph stream tasks., Comment: Preprint. Accepted at IJCAI 2024

Virtual sensing techniques allow for inferring signals at new unmonitored locations by exploiting spatio-temporal measurements coming from physical sensors at different locations. However, as the sensor coverage becomes sparse due to costs or other constraints, physical proximity cannot be used to support interpolation. In this paper, we overcome this challenge by leveraging dependencies between the target variable and a set of correlated variables (covariates) that can frequently be associated with each location of interest. From this viewpoint, covariates provide partial observability, and the problem consists of inferring values for unobserved channels by exploiting observations at other locations to learn how such variables can correlate. We introduce a novel graph-based methodology to exploit such relationships and design a graph deep learning architecture, named GgNet, implementing the framework. The proposed approach relies on propagating information over a nested graph structure that is used to learn dependencies between variables as well as locations. GgNet is extensively evaluated under different virtual sensing scenarios, demonstrating higher reconstruction accuracy compared to the state-of-the-art., Comment: Accepted at ICLR 2024

Graph-based deep learning methods have become popular tools to process collections of correlated time series. Differently from traditional multivariate forecasting methods, neural graph-based predictors take advantage of pairwise relationships by conditioning forecasts on a (possibly dynamic) graph spanning the time series collection. The conditioning can take the form of an architectural inductive bias on the neural forecasting architecture, resulting in a family of deep learning models called spatiotemporal graph neural networks. Such relational inductive biases enable the training of global forecasting models on large time-series collections, while at the same time localizing predictions w.r.t. each element in the set (i.e., graph nodes) by accounting for local correlations among them (i.e., graph edges). Indeed, recent theoretical and practical advances in graph neural networks and deep learning for time series forecasting make the adoption of such processing frameworks appealing and timely. However, most of the studies in the literature focus on proposing variations of existing neural architectures by taking advantage of modern deep learning practices, while foundational and methodological aspects have not been subject to systematic investigation. To fill the gap, this paper aims to introduce a comprehensive methodological framework that formalizes the forecasting problem and provides design principles for graph-based predictive models and methods to assess their performance. At the same time, together with an overview of the field, we provide design guidelines, recommendations, and best practices, as well as an in-depth discussion of open challenges and future research directions.

Time series are the primary data type used to record dynamic system measurements and generated in great volume by both physical sensors and online processes (virtual sensors). Time series analytics is therefore crucial to unlocking the wealth of information implicit in available data. With the recent advancements in graph neural networks (GNNs), there has been a surge in GNN-based approaches for time series analysis. These approaches can explicitly model inter-temporal and inter-variable relationships, which traditional and other deep neural network-based methods struggle to do. In this survey, we provide a comprehensive review of graph neural networks for time series analysis (GNN4TS), encompassing four fundamental dimensions: forecasting, classification, anomaly detection, and imputation. Our aim is to guide designers and practitioners to understand, build applications, and advance research of GNN4TS. At first, we provide a comprehensive task-oriented taxonomy of GNN4TS. Then, we present and discuss representative research works and introduce mainstream applications of GNN4TS. A comprehensive discussion of potential future research directions completes the survey. This survey, for the first time, brings together a vast array of knowledge on GNN-based time series research, highlighting foundations, practical applications, and opportunities of graph neural networks for time series analysis., Comment: 37 pages, 6 figures, 7 tables; Project page: https://github.com/KimMeen/Awesome-GNN4TS

The well-known Kalman filters model dynamical systems by relying on state-space representations with the next state updated, and its uncertainty controlled, by fresh information associated with newly observed system outputs. This paper generalizes, for the first time in the literature, Kalman and extended Kalman filters to discrete-time settings where inputs, states, and outputs are represented as attributed graphs whose topology and attributes can change with time. The setup allows us to adapt the framework to cases where the output is a vector or a scalar too (node/graph level tasks). Within the proposed theoretical framework, the unknown state-transition and the readout functions are learned end-to-end along with the downstream prediction task., Comment: Added empirical validation

Spatiotemporal graph neural networks have shown to be effective in time series forecasting applications, achieving better performance than standard univariate predictors in several settings. These architectures take advantage of a graph structure and relational inductive biases to learn a single (global) inductive model to predict any number of the input time series, each associated with a graph node. Despite the gain achieved in computational and data efficiency w.r.t. fitting a set of local models, relying on a single global model can be a limitation whenever some of the time series are generated by a different spatiotemporal stochastic process. The main objective of this paper is to understand the interplay between globality and locality in graph-based spatiotemporal forecasting, while contextually proposing a methodological framework to rationalize the practice of including trainable node embeddings in such architectures. We ascribe to trainable node embeddings the role of amortizing the learning of specialized components. Moreover, embeddings allow for 1) effectively combining the advantages of shared message-passing layers with node-specific parameters and 2) efficiently transferring the learned model to new node sets. Supported by strong empirical evidence, we provide insights and guidelines for specializing graph-based models to the dynamics of each time series and show how this aspect plays a crucial role in obtaining accurate predictions., Comment: Accepted at NeurIPS 2023

This paper introduces a novel residual correlation analysis, called AZ-analysis, to assess the optimality of spatio-temporal predictive models. The proposed AZ-analysis constitutes a valuable asset for discovering and highlighting those space-time regions where the model can be improved with respect to performance. The AZ-analysis operates under very mild assumptions and is based on a spatio-temporal graph that encodes serial and functional dependencies in the data; asymptotically distribution-free summary statistics identify existing residual correlation in space and time regions, hence localizing time frames and/or communities of sensors, where the predictor can be improved.

State-space models constitute an effective modeling tool to describe multivariate time series and operate by maintaining an updated representation of the system state from which predictions are made. Within this framework, relational inductive biases, e.g., associated with functional dependencies existing among signals, are not explicitly exploited leaving unattended great opportunities for effective modeling approaches. The manuscript aims, for the first time, at filling this gap by matching state-space modeling and spatio-temporal data where the relational information, say the functional graph capturing latent dependencies, is learned directly from data and is allowed to change over time. Within a probabilistic formulation that accounts for the uncertainty in the data-generating process, an encoder-decoder architecture is proposed to learn the state-space model end-to-end on a downstream task. The proposed methodological framework generalizes several state-of-the-art methods and demonstrates to be effective in extracting meaningful relational information while achieving optimal forecasting performance in controlled environments.

Outstanding achievements of graph neural networks for spatiotemporal time series analysis show that relational constraints introduce an effective inductive bias into neural forecasting architectures. Often, however, the relational information characterizing the underlying data-generating process is unavailable and the practitioner is left with the problem of inferring from data which relational graph to use in the subsequent processing stages. We propose novel, principled - yet practical - probabilistic score-based methods that learn the relational dependencies as distributions over graphs while maximizing end-to-end the performance at task. The proposed graph learning framework is based on consolidated variance reduction techniques for Monte Carlo score-based gradient estimation, is theoretically grounded, and, as we show, effective in practice. In this paper, we focus on the time series forecasting problem and show that, by tailoring the gradient estimators to the graph learning problem, we are able to achieve state-of-the-art performance while controlling the sparsity of the learned graph and the computational scalability. We empirically assess the effectiveness of the proposed method on synthetic and real-world benchmarks, showing that the proposed solution can be used as a stand-alone graph identification procedure as well as a graph learning component of an end-to-end forecasting architecture., Comment: Accepted for publication in JMLR

We present the first whiteness test for graphs, i.e., a whiteness test for multivariate time series associated with the nodes of a dynamic graph. The statistical test aims at finding serial dependencies among close-in-time observations, as well as spatial dependencies among neighboring observations given the underlying graph. The proposed test is a spatio-temporal extension of traditional tests from the system identification literature and finds applications in similar, yet more general, application scenarios involving graph signals. The AZ-test is versatile, allowing the underlying graph to be dynamic, changing in topology and set of nodes, and weighted, thus accounting for connections of different strength, as is the case in many application scenarios like transportation networks and sensor grids. The asymptotic distribution -- as the number of graph edges or temporal observations increases -- is known, and does not assume identically distributed data. We validate the practical value of the test on both synthetic and real-world problems, and show how the test can be employed to assess the quality of spatio-temporal forecasting models by analyzing the prediction residuals appended to the graphs stream.

Inspired by the conventional pooling layers in convolutional neural networks, many recent works in the field of graph machine learning have introduced pooling operators to reduce the size of graphs. The great variety in the literature stems from the many possible strategies for coarsening a graph, which may depend on different assumptions on the graph structure or the specific downstream task. In this paper we propose a formal characterization of graph pooling based on three main operations, called selection, reduction, and connection, with the goal of unifying the literature under a common framework. Following this formalization, we introduce a taxonomy of pooling operators and categorize more than thirty pooling methods proposed in recent literature. We propose criteria to evaluate the performance of a pooling operator and use them to investigate and contrast the behavior of different classes of the taxonomy on a variety of tasks., Comment: 10 pages, 6 figures

We present Graph Random Neural Features (GRNF), a novel embedding method from graph-structured data to real vectors based on a family of graph neural networks. The embedding naturally deals with graph isomorphism and preserves the metric structure of the graph domain, in probability. In addition to being an explicit embedding method, it also allows us to efficiently and effectively approximate graph metric distances (as well as complete kernel functions); a criterion to select the embedding dimension trading off the approximation accuracy with the computational cost is also provided. GRNF can be used within traditional processing methods or as a training-free input layer of a graph neural network. The theoretical guarantees that accompany GRNF ensure that the considered graph distance is metric, hence allowing to distinguish any pair of non-isomorphic graphs., Comment: to be published in Proceedings of the 37th International Conference on Machine Learning, 2020

This paper proposes an autoregressive (AR) model for sequences of graphs, which generalises traditional AR models. A first novelty consists in formalising the AR model for a very general family of graphs, characterised by a variable topology, and attributes associated with nodes and edges. A graph neural network (GNN) is also proposed to learn the AR function associated with the graph-generating process (GGP), and subsequently predict the next graph in a sequence. The proposed method is compared with four baselines on synthetic GGPs, denoting a significantly better performance on all considered problems., Comment: International Joint Conference on Neural Networks (IJCNN) 2019

Given a finite sequence of graphs, e.g., coming from technological, biological, and social networks, the paper proposes a methodology to identify possible changes in stationarity in the stochastic process generating the graphs. In order to cover a large class of applications, we consider the general family of attributed graphs where both topology (number of vertexes and edge configuration) and related attributes are allowed to change also in the stationary case. Novel Change Point Methods (CPMs) are proposed, that (i) map graphs into a vector domain; (ii) apply a suitable statistical test in the vector space; (iii) detect the change --if any-- according to a confidence level and provide an estimate for its time occurrence. Two specific multivariate CPMs have been designed: one that detects shifts in the distribution mean, the other addressing generic changes affecting the distribution. We ground our proposal with theoretical results showing how to relate the inference attained in the numerical vector space to the graph domain, and vice versa. We also show how to extend the methodology for handling multiple change points in the same sequence. Finally, the proposed CPMs have been validated on real data sets coming from epileptic-seizure detection problems and on labeled data sets for graph classification. Results show the effectiveness of what proposed in relevant application scenarios.

The space of graphs is often characterised by a non-trivial geometry, which complicates learning and inference in practical applications. A common approach is to use embedding techniques to represent graphs as points in a conventional Euclidean space, but non-Euclidean spaces have often been shown to be better suited for embedding graphs. Among these, constant-curvature Riemannian manifolds (CCMs) offer embedding spaces suitable for studying the statistical properties of a graph distribution, as they provide ways to easily compute metric geodesic distances. In this paper, we focus on the problem of detecting changes in stationarity in a stream of attributed graphs. To this end, we introduce a novel change detection framework based on neural networks and CCMs, that takes into account the non-Euclidean nature of graphs. Our contribution in this work is twofold. First, via a novel approach based on adversarial learning, we compute graph embeddings by training an autoencoder to represent graphs on CCMs. Second, we introduce two novel change detection tests operating on CCMs. We perform experiments on synthetic data, as well as two real-world application scenarios: the detection of epileptic seizures using functional connectivity brain networks, and the detection of hostility between two subjects, using human skeletal graphs. Results show that the proposed methods are able to detect even small changes in a graph-generating process, consistently outperforming approaches based on Euclidean embeddings., Comment: 14 pages, 8 figures

Mapping complex input data into suitable lower dimensional manifolds is a common procedure in machine learning. This step is beneficial mainly for two reasons: (1) it reduces the data dimensionality and (2) it provides a new data representation possibly characterised by convenient geometric properties. Euclidean spaces are by far the most widely used embedding spaces, thanks to their well-understood structure and large availability of consolidated inference methods. However, recent research demonstrated that many types of complex data (e.g., those represented as graphs) are actually better described by non-Euclidean geometries. Here, we investigate how embedding graphs on constant-curvature manifolds (hyper-spherical and hyperbolic manifolds) impacts on the ability to detect changes in sequences of attributed graphs. The proposed methodology consists in embedding graphs into a geometric space and perform change detection there by means of conventional methods for numerical streams. The curvature of the space is a parameter that we learn to reproduce the geometry of the original application-dependent graph space. Preliminary experimental results show the potential capability of representing graphs by means of curved manifold, in particular for change and anomaly detection problems., Comment: To be published in IEEE IJCNN 2018

Graph representations offer powerful and intuitive ways to describe data in a multitude of application domains. Here, we consider stochastic processes generating graphs and propose a methodology for detecting changes in stationarity of such processes. The methodology is general and considers a process generating attributed graphs with a variable number of vertices/edges, without the need to assume one-to-one correspondence between vertices at different time steps. The methodology acts by embedding every graph of the stream into a vector domain, where a conventional multivariate change detection procedure can be easily applied. We ground the soundness of our proposal by proving several theoretical results. In addition, we provide a specific implementation of the methodology and evaluate its effectiveness on several detection problems involving attributed graphs representing biological molecules and drawings. Experimental results are contrasted with respect to suitable baseline methods, demonstrating the effectiveness of our approach.