Structure-Guided Input Graph for GNNs facing Heterophily

Graph Neural Networks (GNNs) have emerged as a promising tool to handle data exhibiting an irregular structure. However, most GNN architectures perform well on homophilic datasets, where the labels of neighboring nodes are likely to be the same. In recent years, an increasing body of work has been devoted to the development of GNN architectures for heterophilic datasets, where labels do not exhibit this low-pass behavior. In this work, we create a new graph in which nodes are connected if they share structural characteristics, meaning a higher chance of sharing their labels, and then use this new graph in the GNN architecture. To do this, we compute the k-nearest neighbors graph according to distances between structural features, which are either (i) role-based, such as degree, or (ii) global, such as centrality measures. Experiments show that the labels are smoother in this newly defined graph and that the performance of GNN architectures improves when using this alternative structure.

Exploiting the Structure of Two Graphs with Graph Neural Networks

Graph neural networks (GNNs) have emerged as a promising solution to deal with unstructured data, outperforming traditional deep learning architectures. However, most of the current GNN models are designed to work with a single graph, which limits their applicability in many real-world scenarios where multiple graphs may be involved. To address this limitation, we propose a novel graph-based deep learning architecture to handle tasks where two sets of signals exist, each defined on a different graph. First we consider the setting where the input is represented as a signal on top of one graph (input graph) and the output is a graph signal defined over a different graph (output graph). For this setup, we propose a three-block architecture where we first process the input data using a GNN that operates over the input graph, then apply a transformation function that operates in a latent space and maps the signals from the input to the output graph, and finally implement a second GNN that operates over the output graph. Our goal is not to propose a single specific definition for each of the three blocks, but rather to provide a flexible approach to solve tasks involving data defined on two graphs. The second part of the paper addresses a self-supervised setup, where the focus is not on the output space but on the underlying latent space and, inspired by Canonical Correlation Analysis, we seek informative representations of the data that can be leveraged to solve a downstream task. By leveraging information from multiple graphs, the proposed architecture can capture more intricate relationships between different entities in the data. We test this in several experimental setups using synthetic and real world datasets, and observe that the proposed architecture works better than traditional deep learning architectures, showcasing the importance of leveraging the information of the two graphs.

Low-Rank Tensors for Multi-Dimensional Markov Models

This work presents a low-rank tensor model for multi-dimensional Markov chains. A common approach to simplify the dynamical behavior of a Markov chain is to impose low-rankness on the transition probability matrix. Inspired by the success of these matrix techniques, we present low-rank tensors for representing transition probabilities on multi-dimensional state spaces. Through tensor decomposition, we provide a connection between our method and classical probabilistic models. Moreover, our proposed model yields a parsimonious representation with fewer parameters than matrix-based approaches. Unlike these methods, which impose low-rankness uniformly across all states, our tensor method accounts for the multi-dimensionality of the state space. We also propose an optimization-based approach to estimate a Markov model as a low-rank tensor. Our optimization problem can be solved by the alternating direction method of multipliers (ADMM), which enjoys convergence to a stationary solution. We empirically demonstrate that our tensor model estimates Markov chains more efficiently than conventional techniques, requiring both fewer samples and parameters. We perform numerical simulations for both a synthetic low-rank Markov chain and a real-world example with New York City taxi data, showcasing the advantages of multi-dimensionality for modeling state spaces.

Explainable Spatio-Temporal GCNNs for Irregular Multivariate Time Series: Architecture and Application to ICU Patient Data

In this paper, we present XST-GCNN (eXplainable Spatio-Temporal Graph Convolutional Neural Network), a novel architecture for processing heterogeneous and irregular Multivariate Time Series (MTS) data. Our approach captures temporal and feature dependencies within a unified spatio-temporal pipeline by leveraging a GCNN that uses a spatio-temporal graph aimed at optimizing predictive accuracy and interoperability. For graph estimation, we introduce techniques, including one based on the (heterogeneous) Gower distance. Once estimated, we propose two methods for graph construction: one based on the Cartesian product, treating temporal instants homogeneously, and another spatio-temporal approach with distinct graphs per time step. We also propose two GCNN architectures: a standard GCNN with a normalized adjacency matrix and a higher-order polynomial GCNN. In addition to accuracy, we emphasize explainability by designing an inherently interpretable model and performing a thorough interpretability analysis, identifying key feature-time combinations that drive predictions. We evaluate XST-GCNN using real-world Electronic Health Record data from University Hospital of Fuenlabrada to predict Multidrug Resistance (MDR) in ICU patients, a critical healthcare challenge linked to high mortality and complex treatments. Our architecture outperforms traditional models, achieving a mean ROC-AUC score of 81.03 +- 2.43. Furthermore, the interpretability analysis provides actionable insights into clinical factors driving MDR predictions, enhancing model transparency. This work sets a benchmark for tackling complex inference tasks with heterogeneous MTS, offering a versatile, interpretable solution for real-world applications.

Redesigning graph filter-based GNNs to relax the homophily assumption

Graph neural networks (GNNs) have become a workhorse approach for learning from data defined over irregular domains, typically by implicitly assuming that the data structure is represented by a homophilic graph. However, recent works have revealed that many relevant applications involve heterophilic data where the performance of GNNs can be notably compromised. To address this challenge, we present a simple yet effective architecture designed to mitigate the limitations of the homophily assumption. The proposed architecture reinterprets the role of graph filters in convolutional GNNs, resulting in a more general architecture while incorporating a stronger inductive bias than GNNs based on filter banks. The proposed convolutional layer enhances the expressive capacity of the architecture enabling it to learn from both homophilic and heterophilic data and preventing the issue of oversmoothing. From a theoretical standpoint, we show that the proposed architecture is permutation equivariant. Finally, we show that the proposed GNNs compares favorably relative to several state-of-the-art baselines in both homophilic and heterophilic datasets, showcasing its promising potential.

Online Network Inference from Graph-Stationary Signals with Hidden Nodes

Graph learning is the fundamental task of estimating unknown graph connectivity from available data. Typical approaches assume that not only is all information available simultaneously but also that all nodes can be observed. However, in many real-world scenarios, data can neither be known completely nor obtained all at once. We present a novel method for online graph estimation that accounts for the presence of hidden nodes. We consider signals that are stationary on the underlying graph, which provides a model for the unknown connections to hidden nodes. We then formulate a convex optimization problem for graph learning from streaming, incomplete graph signals. We solve the proposed problem through an efficient proximal gradient algorithm that can run in real-time as data arrives sequentially. Additionally, we provide theoretical conditions under which our online algorithm is similar to batch-wise solutions. Through experimental results on synthetic and real-world data, we demonstrate the viability of our approach for online graph learning in the presence of missing observations.

Tracking Network Dynamics using Probabilistic State-Space Models

This paper introduces a probabilistic approach for tracking the dynamics of unweighted and directed graphs using state-space models (SSMs). Unlike conventional topology inference methods that assume static graphs and generate point-wise estimates, our method accounts for dynamic changes in the network structure over time. We model the network at each timestep as the state of the SSM, and use observations to update beliefs that quantify the probability of the network being in a particular state. Then, by considering the dynamics of transition and observation models through the update and prediction steps, respectively, the proposed method can incorporate the information of real-time graph signals into the beliefs. These beliefs provide a probability distribution of the network at each timestep, being able to provide both an estimate for the network and the uncertainty it entails. Our approach is evaluated through experiments with synthetic and real-world networks. The results demonstrate that our method effectively estimates network states and accounts for the uncertainty in the data, outperforming traditional techniques such as recursive least squares.

Deterministic Policy Gradient Primal-Dual Methods for Continuous-Space Constrained MDPs

We study the problem of computing deterministic optimal policies for constrained Markov decision processes (MDPs) with continuous state and action spaces, which are widely encountered in constrained dynamical systems. Designing deterministic policy gradient methods in continuous state and action spaces is particularly challenging due to the lack of enumerable state-action pairs and the adoption of deterministic policies, hindering the application of existing policy gradient methods for constrained MDPs. To this end, we develop a deterministic policy gradient primal-dual method to find an optimal deterministic policy with non-asymptotic convergence. Specifically, we leverage regularization of the Lagrangian of the constrained MDP to propose a deterministic policy gradient primal-dual (D-PGPD) algorithm that updates the deterministic policy via a quadratic-regularized gradient ascent step and the dual variable via a quadratic-regularized gradient descent step. We prove that the primal-dual iterates of D-PGPD converge at a sub-linear rate to an optimal regularized primal-dual pair. We instantiate D-PGPD with function approximation and prove that the primal-dual iterates of D-PGPD converge at a sub-linear rate to an optimal regularized primal-dual pair, up to a function approximation error. Furthermore, we demonstrate the effectiveness of our method in two continuous control problems: robot navigation and fluid control. To the best of our knowledge, this appears to be the first work that proposes a deterministic policy search method for continuous-space constrained MDPs.

Fair GLASSO: Estimating Fair Graphical Models with Unbiased Statistical Behavior

We propose estimating Gaussian graphical models (GGMs) that are fair with respect to sensitive nodal attributes. Many real-world models exhibit unfair discriminatory behavior due to biases in data. Such discrimination is known to be exacerbated when data is equipped with pairwise relationships encoded in a graph. Additionally, the effect of biased data on graphical models is largely underexplored. We thus introduce fairness for graphical models in the form of two bias metrics to promote balance in statistical similarities across nodal groups with different sensitive attributes. Leveraging these metrics, we present Fair GLASSO, a regularized graphical lasso approach to obtain sparse Gaussian precision matrices with unbiased statistical dependencies across groups. We also propose an efficient proximal gradient algorithm to obtain the estimates. Theoretically, we express the tradeoff between fair and accurate estimated precision matrices. Critically, this includes demonstrating when accuracy can be preserved in the presence of a fairness regularizer. On top of this, we study the complexity of Fair GLASSO and demonstrate that our algorithm enjoys a fast convergence rate. Our empirical validation includes synthetic and real-world simulations that illustrate the value and effectiveness of our proposed optimization problem and iterative algorithm.

Tensor Low-rank Approximation of Finite-horizon Value Functions

The goal of reinforcement learning is estimating a policy that maps states to actions and maximizes the cumulative reward of a Markov Decision Process (MDP). This is oftentimes achieved by estimating first the optimal (reward) value function (VF) associated with each state-action pair. When the MDP has an infinite horizon, the optimal VFs and policies are stationary under mild conditions. However, in finite-horizon MDPs, the VFs (hence, the policies) vary with time. This poses a challenge since the number of VFs to estimate grows not only with the size of the state-action space but also with the time horizon. This paper proposes a non-parametric low-rank stochastic algorithm to approximate the VFs of finite-horizon MDPs. First, we represent the (unknown) VFs as a multi-dimensional array, or tensor, where time is one of the dimensions. Then, we use rewards sampled from the MDP to estimate the optimal VFs. More precisely, we use the (truncated) PARAFAC decomposition to design an online low-rank algorithm that recovers the entries of the tensor of VFs. The size of the low-rank PARAFAC model grows additively with respect to each of its dimensions, rendering our approach efficient, as demonstrated via numerical experiments.