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Graph generation is fundamental in diverse scientific applications, due to its ability to reveal the underlying distribution of complex data, and eventually generate new, realistic data points. Despite the success of diffusion models in this domain, those face limitations in sampling efficiency and flexibility, stemming from the tight coupling between the training and sampling stages. To address this, we propose DeFoG, a novel framework using discrete flow matching for graph generation. DeFoG employs a flow-based approach that features an efficient linear interpolation noising process and a flexible denoising process based on a continuous-time Markov chain formulation. We leverage an expressive graph transformer and ensure desirable node permutation properties to respect graph symmetry. Crucially, our framework enables a disentangled design of the training and sampling stages, enabling more effective and efficient optimization of model performance. We navigate this design space by introducing several algorithmic improvements that boost the model performance, consistently surpassing existing diffusion models. We also theoretically demonstrate that, for general discrete data, discrete flow models can faithfully replicate the ground truth distribution - a result that naturally extends to graph data and reinforces DeFoG's foundations. Extensive experiments show that DeFoG achieves state-of-the-art results on synthetic and molecular datasets, improving both training and sampling efficiency over diffusion models, and excels in conditional generation on a digital pathology dataset.

Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where invalid generated graphs hinder deployment in practical applications. Unconstrained and conditioned graph diffusion models fail to guarantee such domain-specific structural properties. We present ConStruct, a novel framework that enables graph diffusion models to incorporate hard constraints on specific properties, such as planarity or acyclicity. Our approach ensures that the sampled graphs remain within the domain of graphs that satisfy the specified property throughout the entire trajectory in both the forward and reverse processes. This is achieved by introducing an edge-absorbing noise model and a new projector operator. ConStruct demonstrates versatility across several structural and edge-deletion invariant constraints and achieves state-of-the-art performance for both synthetic benchmarks and attributed real-world datasets. For example, by incorporating planarity constraints in digital pathology graph datasets, the proposed method outperforms existing baselines, improving data validity by up to 71.1 percentage points., Comment: NeurIPS 2024

Graph-based representation approaches have been proven to be successful in the analysis of biomedical data, due to their capability of capturing intricate dependencies between biological entities, such as the spatial organization of different cell types in a tumor tissue. However, to further enhance our understanding of the underlying governing biological mechanisms, it is important to accurately capture the actual distributions of such complex data. Graph-based deep generative models are specifically tailored to accomplish that. In this work, we leverage state-of-the-art graph-based diffusion models to generate biologically meaningful cell-graphs. In particular, we show that the adopted graph diffusion model is able to accurately learn the distribution of cells in terms of their tertiary lymphoid structures (TLS) content, a well-established biomarker for evaluating the cancer progression in oncology research. Additionally, we further illustrate the utility of the learned generative models for data augmentation in a TLS classification task. To the best of our knowledge, this is the first work that leverages the power of graph diffusion models in generating meaningful biological cell structures.

Graph Signal Processing (GSP) is an emerging research field that extends the concepts of digital signal processing to graphs. GSP has numerous applications in different areas such as sensor networks, machine learning, and image processing. The sampling and reconstruction of static graph signals have played a central role in GSP. However, many real-world graph signals are inherently time-varying and the smoothness of the temporal differences of such graph signals may be used as a prior assumption. In the current work, we assume that the temporal differences of graph signals are smooth, and we introduce a novel algorithm based on the extension of a Sobolev smoothness function for the reconstruction of time-varying graph signals from discrete samples. We explore some theoretical aspects of the convergence rate of our Time-varying Graph signal Reconstruction via Sobolev Smoothness (GraphTRSS) algorithm by studying the condition number of the Hessian associated with our optimization problem. Our algorithm has the advantage of converging faster than other methods that are based on Laplacian operators without requiring expensive eigenvalue decomposition or matrix inversions. The proposed GraphTRSS is evaluated on several datasets including two COVID-19 datasets and it has outperformed many existing state-of-the-art methods for time-varying graph signal reconstruction. GraphTRSS has also shown excellent performance on two environmental datasets for the recovery of particulate matter and sea surface temperature signals.

Since the beginning of the COVID-19 pandemic, many dashboards have emerged as useful tools to monitor the evolution of the pandemic, inform the public, and assist governments in decision making. Our goal is to develop a globally applicable method, integrated in a twice daily updated dashboard that provides an estimate of the trend in the evolution of the number of cases and deaths from reported data of more than 200 countries and territories, as well as a seven-day forecast. One of the significant difficulties to manage a quickly propagating epidemic is that the details of the dynamic needed to forecast its evolution are obscured by the delays in the identification of cases and deaths and by irregular reporting. Our forecasting methodology substantially relies on estimating the underlying trend in the observed time series using robust seasonal trend decomposition techniques. This allows us to obtain forecasts with simple, yet effective extrapolation methods in linear or log scale. We present the results of an assessment of our forecasting methodology and discuss its application to the production of global and regional risk maps.

Graph-structured data arise in a variety of real-world context ranging from sensor and transportation to biological and social networks. As a ubiquitous tool to process graph-structured data, spectral graph filters have been used to solve common tasks such as denoising and anomaly detection, as well as design deep learning architectures such as graph neural networks. Despite being an important tool, there is a lack of theoretical understanding of the stability properties of spectral graph filters, which are important for designing robust machine learning models. In this paper, we study filter stability and provide a novel and interpretable upper bound on the change of filter output, where the bound is expressed in terms of the endpoint degrees of the deleted and newly added edges, as well as the spatial proximity of those edges. This upper bound allows us to reason, in terms of structural properties of the graph, when a spectral graph filter will be stable. We further perform extensive experiments to verify intuition that can be gained from the bound.

Graph neural networks are experiencing a surge of popularity within the machine learning community due to their ability to adapt to non-Euclidean domains and instil inductive biases. Despite this, their stability, i.e., their robustness to small perturbations in the input, is not yet well understood. Although there exists some results showing the stability of graph neural networks, most take the form of an upper bound on the magnitude of change due to a perturbation in the graph topology. However, the change in the graph topology captured in existing bounds tend not to be expressed in terms of structural properties, limiting our understanding of the model robustness properties. In this work, we develop an interpretable upper bound elucidating that graph neural networks are stable to rewiring between high degree nodes. This bound and further research in bounds of similar type provide further understanding of the stability properties of graph neural networks., Comment: To appear at the 46th International Conference on Acoustics, Speech and Signal Processing (ICASSP 2021)

The effective representation, processing, analysis, and visualization of large-scale structured data, especially those related to complex domains such as networks and graphs, are one of the key questions in modern machine learning. Graph signal processing (GSP), a vibrant branch of signal processing models and algorithms that aims at handling data supported on graphs, opens new paths of research to address this challenge. In this article, we review a few important contributions made by GSP concepts and tools, such as graph filters and transforms, to the development of novel machine learning algorithms. In particular, our discussion focuses on the following three aspects: exploiting data structure and relational priors, improving data and computational efficiency, and enhancing model interpretability. Furthermore, we provide new perspectives on future development of GSP techniques that may serve as a bridge between applied mathematics and signal processing on one side, and machine learning and network science on the other. Cross-fertilization across these different disciplines may help unlock the numerous challenges of complex data analysis in the modern age.

In order to perform network analysis tasks, representations that capture the most relevant information in the graph structure are needed. However, existing methods do not learn representations that can be interpreted in a straightforward way and that are robust to perturbations to the graph structure. In this work, we address these two limitations by proposing node2coords, a representation learning algorithm for graphs, which learns simultaneously a low-dimensional space and coordinates for the nodes in that space. The patterns that span the low dimensional space reveal the graph's most important structural information. The coordinates of the nodes reveal the proximity of their local structure to the graph structural patterns. In order to measure this proximity by taking into account the underlying graph, we propose to use Wasserstein distances. We introduce an autoencoder that employs a linear layer in the encoder and a novel Wasserstein barycentric layer at the decoder. Node connectivity descriptors, that capture the local structure of the nodes, are passed through the encoder to learn the small set of graph structural patterns. In the decoder, the node connectivity descriptors are reconstructed as Wasserstein barycenters of the graph structural patterns. The optimal weights for the barycenter representation of a node's connectivity descriptor correspond to the coordinates of that node in the low-dimensional space. Experimental results demonstrate that the representations learned with node2coords are interpretable, lead to node embeddings that are stable to perturbations of the graph structure and achieve competitive or superior results compared to state-of-the-art methods in node classification.

Structure inference is an important task for network data processing and analysis in data science. In recent years, quite a few approaches have been developed to learn the graph structure underlying a set of observations captured in a data space. Although real-world data is often acquired in settings where relationships are influenced by a priori known rules, such domain knowledge is still not well exploited in structure inference problems. In this paper, we identify the structure of signals defined in a data space whose inner relationships are encoded by multi-layer graphs. We aim at properly exploiting the information originating from each layer to infer the global structure underlying the signals. We thus present a novel method for combining the multiple graphs into a global graph using mask matrices, which are estimated through an optimization problem that accommodates the multi-layer graph information and a signal representation model. The proposed mask combination method also estimates the contribution of each graph layer in the structure of signals. The experiments conducted both on synthetic and real-world data suggest that integrating the multi-layer graph representation of the data in the structure inference framework enhances the learning procedure considerably by adapting to the quality and the quantity of the input data.

While the prevalence of Autism Spectrum Disorder (ASD) is increasing, research continues in an effort to identify common etiological and pathophysiological bases. In this regard, modern machine learning and network science pave the way for a better understanding of the neuropathology and the development of diagnosis aid systems. The present work addresses the classification of neurotypical and ASD subjects by combining knowledge about both the structure and the functional activity of the brain. In particular, we model the brain structure as a graph, and the resting-state functional MRI (rs-fMRI) signals as values that live on the nodes of that graph. We then borrow tools from the emerging field of Graph Signal Processing (GSP) to build features related to the frequency content of these signals. In order to make these features highly discriminative, we apply an extension of the Fukunaga-Koontz transform. Finally, we use these new markers to train a decision tree, an interpretable classification scheme, which results in a final diagnosis aid model. Interestingly, the resulting decision tree outperforms state-of-the-art methods on the publicly available Autism Brain Imaging Data Exchange (ABIDE) collection. Moreover, the analysis of the predictive markers reveals the influence of the frontal and temporal lobes in the diagnosis of the disorder, which is in line with previous findings in the literature of neuroscience. Our results indicate that exploiting jointly structural and functional information of the brain can reveal important information about the complexity of the neuropathology.

The construction of a meaningful graph topology plays a crucial role in the effective representation, processing, analysis and visualization of structured data. When a natural choice of the graph is not readily available from the data sets, it is thus desirable to infer or learn a graph topology from the data. In this tutorial overview, we survey solutions to the problem of graph learning, including classical viewpoints from statistics and physics, and more recent approaches that adopt a graph signal processing (GSP) perspective. We further emphasize the conceptual similarities and differences between classical and GSP-based graph inference methods, and highlight the potential advantage of the latter in a number of theoretical and practical scenarios. We conclude with several open issues and challenges that are keys to the design of future signal processing and machine learning algorithms for learning graphs from data., Comment: corrected several imprecise statements in previous versions of the manuscript as well as in the article of the same title in the May 2019 issue of IEEE Signal Processing Magazine (vol. 36, no. 3, pp. 44-63, May 2019)

In this paper, we propose a new graph-based transform and illustrate its potential application to signal compression. Our approach relies on the careful design of a graph that optimizes the overall rate-distortion performance through an effective graph-based transform. We introduce a novel graph estimation algorithm, which uncovers the connectivities between the graph signal values by taking into consideration the coding of both the signal and the graph topology in rate-distortion terms. In particular, we introduce a novel coding solution for the graph by treating the edge weights as another graph signal that lies on the dual graph. Then, the cost of the graph description is introduced in the optimization problem by minimizing the sparsity of the coefficients of its graph Fourier transform (GFT) on the dual graph. In this way, we obtain a convex optimization problem whose solution defines an efficient transform coding strategy. The proposed technique is a general framework that can be applied to different types of signals, and we show two possible application fields, namely natural image coding and piecewise smooth image coding. The experimental results show that the proposed graph-based transform outperforms classical fixed transforms such as DCT for both natural and piecewise smooth images. In the case of depth map coding, the obtained results are even comparable to the state-of-the-art graph-based coding method, that are specifically designed for depth map images.

Graph signals offer a very generic and natural representation for data that lives on networks or irregular structures. The actual data structure is however often unknown a priori but can sometimes be estimated from the knowledge of the application domain. If this is not possible, the data structure has to be inferred from the mere signal observations. This is exactly the problem that we address in this paper, under the assumption that the graph signals can be represented as a sparse linear combination of a few atoms of a structured graph dictionary. The dictionary is constructed on polynomials of the graph Laplacian, which can sparsely represent a general class of graph signals composed of localized patterns on the graph. We formulate a graph learning problem, whose solution provides an ideal fit between the signal observations and the sparse graph signal model. As the problem is non-convex, we propose to solve it by alternating between a signal sparse coding and a graph update step. We provide experimental results that outline the good graph recovery performance of our method, which generally compares favourably to other recent network inference algorithms.

Effective information analysis generally boils down to properly identifying the structure or geometry of the data, which is often represented by a graph. In some applications, this structure may be partly determined by design constraints or pre-determined sensing arrangements, like in road transportation networks for example. In general though, the data structure is not readily available and becomes pretty difficult to define. In particular, the global smoothness assumptions, that most of the existing works adopt, are often too general and unable to properly capture localized properties of data. In this paper, we go beyond this classical data model and rather propose to represent information as a sparse combination of localized functions that live on a data structure represented by a graph. Based on this model, we focus on the problem of inferring the connectivity that best explains the data samples at different vertices of a graph that is a priori unknown. We concentrate on the case where the observed data is actually the sum of heat diffusion processes, which is a quite common model for data on networks or other irregular structures. We cast a new graph learning problem and solve it with an efficient nonconvex optimization algorithm. Experiments on both synthetic and real world data finally illustrate the benefits of the proposed graph learning framework and confirm that the data structure can be efficiently learned from data observations only. We believe that our algorithm will help solving key questions in diverse application domains such as social and biological network analysis where it is crucial to unveil proper geometry for data understanding and inference.

This paper addresses the problem of compression of 3D point cloud sequences that are characterized by moving 3D positions and color attributes. As temporally successive point cloud frames are similar, motion estimation is key to effective compression of these sequences. It however remains a challenging problem as the point cloud frames have varying numbers of points without explicit correspondence information. We represent the time-varying geometry of these sequences with a set of graphs, and consider 3D positions and color attributes of the points clouds as signals on the vertices of the graphs. We then cast motion estimation as a feature matching problem between successive graphs. The motion is estimated on a sparse set of representative vertices using new spectral graph wavelet descriptors. A dense motion field is eventually interpolated by solving a graph-based regularization problem. The estimated motion is finally used for removing the temporal redundancy in the predictive coding of the 3D positions and the color characteristics of the point cloud sequences. Experimental results demonstrate that our method is able to accurately estimate the motion between consecutive frames. Moreover, motion estimation is shown to bring significant improvement in terms of the overall compression performance of the sequence. To the best of our knowledge, this is the first paper that exploits both the spatial correlation inside each frame (through the graph) and the temporal correlation between the frames (through the motion estimation) to compress the color and the geometry of 3D point cloud sequences in an efficient way.

The construction of a meaningful graph plays a crucial role in the success of many graph-based representations and algorithms for handling structured data, especially in the emerging field of graph signal processing. However, a meaningful graph is not always readily available from the data, nor easy to define depending on the application domain. In particular, it is often desirable in graph signal processing applications that a graph is chosen such that the data admit certain regularity or smoothness on the graph. In this paper, we address the problem of learning graph Laplacians, which is equivalent to learning graph topologies, such that the input data form graph signals with smooth variations on the resulting topology. To this end, we adopt a factor analysis model for the graph signals and impose a Gaussian probabilistic prior on the latent variables that control these signals. We show that the Gaussian prior leads to an efficient representation that favors the smoothness property of the graph signals. We then propose an algorithm for learning graphs that enforces such property and is based on minimizing the variations of the signals on the learned graph. Experiments on both synthetic and real world data demonstrate that the proposed graph learning framework can efficiently infer meaningful graph topologies from signal observations under the smoothness prior.

In sparse signal representation, the choice of a dictionary often involves a tradeoff between two desirable properties -- the ability to adapt to specific signal data and a fast implementation of the dictionary. To sparsely represent signals residing on weighted graphs, an additional design challenge is to incorporate the intrinsic geometric structure of the irregular data domain into the atoms of the dictionary. In this work, we propose a parametric dictionary learning algorithm to design data-adapted, structured dictionaries that sparsely represent graph signals. In particular, we model graph signals as combinations of overlapping local patterns. We impose the constraint that each dictionary is a concatenation of subdictionaries, with each subdictionary being a polynomial of the graph Laplacian matrix, representing a single pattern translated to different areas of the graph. The learning algorithm adapts the patterns to a training set of graph signals. Experimental results on both synthetic and real datasets demonstrate that the dictionaries learned by the proposed algorithm are competitive with and often better than unstructured dictionaries learned by state-of-the-art numerical learning algorithms in terms of sparse approximation of graph signals. In contrast to the unstructured dictionaries, however, the dictionaries learned by the proposed algorithm feature localized atoms and can be implemented in a computationally efficient manner in signal processing tasks such as compression, denoising, and classification.

We consider the problem of distributed average consensus in a sensor network where sensors exchange quantized information with their neighbors. We propose a novel quantization scheme that exploits the increasing correlation between the values exchanged by the sensors throughout the iterations of the consensus algorithm. A low complexity, uniform quantizer is implemented in each sensor, and refined quantization is achieved by progressively reducing the quantization intervals during the convergence of the consensus algorithm. We propose a recurrence relation for computing the quantization parameters that depend on the network topology and the communication rate. We further show that the recurrence relation can lead to a simple exponential model for the size of the quantization step size over the iterations, whose parameters can be computed a priori. Finally, simulation results demonstrate the effectiveness of the progressive quantization scheme that leads to the consensus solution even at low communication rate.