Split Conformal Prediction under Data Contamination

Conformal prediction is a non-parametric technique for constructing prediction intervals or sets from arbitrary predictive models under the assumption that the data is exchangeable. It is popular as it comes with theoretical guarantees on the marginal coverage of the prediction sets and the split conformal prediction variant has a very low computational cost compared to model training. We study the robustness of split conformal prediction in a data contamination setting, where we assume a small fraction of the calibration scores are drawn from a different distribution than the bulk. We quantify the impact of the corrupted data on the coverage and efficiency of the constructed sets when evaluated on "clean" test points, and verify our results with numerical experiments. Moreover, we propose an adjustment in the classification setting which we call Contamination Robust Conformal Prediction, and verify the efficacy of our approach using both synthetic and real datasets.

SteinGen: Generating Fidelitous and Diverse Graph Samples

Generating graphs that preserve characteristic structures while promoting sample diversity can be challenging, especially when the number of graph observations is small. Here, we tackle the problem of graph generation from only one observed graph. The classical approach of graph generation from parametric models relies on the estimation of parameters, which can be inconsistent or expensive to compute due to intractable normalisation constants. Generative modelling based on machine learning techniques to generate high-quality graph samples avoids parameter estimation but usually requires abundant training samples. Our proposed generating procedure, SteinGen, which is phrased in the setting of graphs as realisations of exponential random graph models, combines ideas from Stein's method and MCMC by employing Markovian dynamics which are based on a Stein operator for the target model. SteinGen uses the Glauber dynamics associated with an estimated Stein operator to generate a sample, and re-estimates the Stein operator from the sample after every sampling step. We show that on a class of exponential random graph models this novel "estimation and re-estimation" generation strategy yields high distributional similarity (high fidelity) to the original data, combined with high sample diversity.

Generalization Error of Graph Neural Networks in the Mean-field Regime

This work provides a theoretical framework for assessing the generalization error of graph classification tasks via graph neural networks in the over-parameterized regime, where the number of parameters surpasses the quantity of data points. We explore two widely utilized types of graph neural networks: graph convolutional neural networks and message passing graph neural networks. Prior to this study, existing bounds on the generalization error in the over-parametrized regime were uninformative, limiting our understanding of over-parameterized network performance. Our novel approach involves deriving upper bounds within the mean-field regime for evaluating the generalization error of these graph neural networks. We establish upper bounds with a convergence rate of $O(1/n)$, where $n$ is the number of graph samples. These upper bounds offer a theoretical assurance of the networks' performance on unseen data in the challenging over-parameterized regime and overall contribute to our understanding of their performance.

L2G2G: a Scalable Local-to-Global Network Embedding with Graph Autoencoders

For analysing real-world networks, graph representation learning is a popular tool. These methods, such as a graph autoencoder (GAE), typically rely on low-dimensional representations, also called embeddings, which are obtained through minimising a loss function; these embeddings are used with a decoder for downstream tasks such as node classification and edge prediction. While GAEs tend to be fairly accurate, they suffer from scalability issues. For improved speed, a Local2Global approach, which combines graph patch embeddings based on eigenvector synchronisation, was shown to be fast and achieve good accuracy. Here we propose L2G2G, a Local2Global method which improves GAE accuracy without sacrificing scalability. This improvement is achieved by dynamically synchronising the latent node representations, while training the GAEs. It also benefits from the decoder computing an only local patch loss. Hence, aligning the local embeddings in each epoch utilises more information from the graph than a single post-training alignment does, while maintaining scalability. We illustrate on synthetic benchmarks, as well as real-world examples, that L2G2G achieves higher accuracy than the standard Local2Global approach and scales efficiently on the larger data sets. We find that for large and dense networks, it even outperforms the slow, but assumed more accurate, GAEs.

Robust Angular Synchronization via Directed Graph Neural Networks

The angular synchronization problem aims to accurately estimate (up to a constant additive phase) a set of unknown angles $\theta_1, \dots, \theta_n\in[0, 2\pi)$ from $m$ noisy measurements of their offsets $\theta_i-\theta_j \;\mbox{mod} \; 2\pi.$ Applications include, for example, sensor network localization, phase retrieval, and distributed clock synchronization. An extension of the problem to the heterogeneous setting (dubbed $k$-synchronization) is to estimate $k$ groups of angles simultaneously, given noisy observations (with unknown group assignment) from each group. Existing methods for angular synchronization usually perform poorly in high-noise regimes, which are common in applications. In this paper, we leverage neural networks for the angular synchronization problem, and its heterogeneous extension, by proposing GNNSync, a theoretically-grounded end-to-end trainable framework using directed graph neural networks. In addition, new loss functions are devised to encode synchronization objectives. Experimental results on extensive data sets demonstrate that GNNSync attains competitive, and often superior, performance against a comprehensive set of baselines for the angular synchronization problem and its extension, validating the robustness of GNNSync even at high noise levels.

SaGess: Sampling Graph Denoising Diffusion Model for Scalable Graph Generation

Over recent years, denoising diffusion generative models have come to be considered as state-of-the-art methods for synthetic data generation, especially in the case of generating images. These approaches have also proved successful in other applications such as tabular and graph data generation. However, due to computational complexity, to this date, the application of these techniques to graph data has been restricted to small graphs, such as those used in molecular modeling. In this paper, we propose SaGess, a discrete denoising diffusion approach, which is able to generate large real-world networks by augmenting a diffusion model (DiGress) with a generalized divide-and-conquer framework. The algorithm is capable of generating larger graphs by sampling a covering of subgraphs of the initial graph in order to train DiGress. SaGess then constructs a synthetic graph using the subgraphs that have been generated by DiGress. We evaluate the quality of the synthetic data sets against several competitor methods by comparing graph statistics between the original and synthetic samples, as well as evaluating the utility of the synthetic data set produced by using it to train a task-driven model, namely link prediction. In our experiments, SaGess, outperforms most of the one-shot state-of-the-art graph generating methods by a significant factor, both on the graph metrics and on the link prediction task.

On RKHS Choices for Assessing Graph Generators via Kernel Stein Statistics

Score-based kernelised Stein discrepancy (KSD) tests have emerged as a powerful tool for the goodness of fit tests, especially in high dimensions; however, the test performance may depend on the choice of kernels in an underlying reproducing kernel Hilbert space (RKHS). Here we assess the effect of RKHS choice for KSD tests of random networks models, developed for exponential random graph models (ERGMs) in Xu and Reinert (2021)and for synthetic graph generators in Xu and Reinert (2022). We investigate the power performance and the computational runtime of the test in different scenarios, including both dense and sparse graph regimes. Experimental results on kernel performance for model assessment tasks are shown and discussed on synthetic and real-world network applications.

MSGNN: A Spectral Graph Neural Network Based on a Novel Magnetic Signed Laplacian

Signed and directed networks are ubiquitous in real-world applications. However, there has been relatively little work proposing spectral graph neural networks (GNNs) for such networks. Here we introduce a signed directed Laplacian matrix, which we call the magnetic signed Laplacian, as a natural generalization of both the signed Laplacian on signed graphs and the magnetic Laplacian on directed graphs. We then use this matrix to construct a novel efficient spectral GNN architecture and conduct extensive experiments on both node clustering and link prediction tasks. In these experiments, we consider tasks related to signed information, tasks related to directional information, and tasks related to both signed and directional information. We demonstrate that our proposed spectral GNN is effective for incorporating both signed and directional information, and attains leading performance on a wide range of data sets. Additionally, we provide a novel synthetic network model, which we refer to as the signed directed stochastic block model, and a number of novel real-world data sets based on lead-lag relationships in financial time series.

A Kernelised Stein Statistic for Assessing Implicit Generative Models

Synthetic data generation has become a key ingredient for training machine learning procedures, addressing tasks such as data augmentation, analysing privacy-sensitive data, or visualising representative samples. Assessing the quality of such synthetic data generators hence has to be addressed. As (deep) generative models for synthetic data often do not admit explicit probability distributions, classical statistical procedures for assessing model goodness-of-fit may not be applicable. In this paper, we propose a principled procedure to assess the quality of a synthetic data generator. The procedure is a kernelised Stein discrepancy (KSD)-type test which is based on a non-parametric Stein operator for the synthetic data generator of interest. This operator is estimated from samples which are obtained from the synthetic data generator and hence can be applied even when the model is only implicit. In contrast to classical testing, the sample size from the synthetic data generator can be as large as desired, while the size of the observed data, which the generator aims to emulate is fixed. Experimental results on synthetic distributions and trained generative models on synthetic and real datasets illustrate that the method shows improved power performance compared to existing approaches.

DAMNETS: A Deep Autoregressive Model for Generating Markovian Network Time Series

In this work, we introduce DAMNETS, a deep generative model for Markovian network time series. Time series of networks are found in many fields such as trade or payment networks in economics, contact networks in epidemiology or social media posts over time. Generative models of such data are useful for Monte-Carlo estimation and data set expansion, which is of interest for both data privacy and model fitting. Using recent ideas from the Graph Neural Network (GNN) literature, we introduce a novel GNN encoder-decoder structure in which an encoder GNN learns a latent representation of the input graph, and a decoder GNN uses this representation to simulate the network dynamics. We show using synthetic data sets that DAMNETS can replicate features of network topology across time observed in the real world, such as changing community structure and preferential attachment. DAMNETS outperforms competing methods on all of our measures of sample quality over several real and synthetic data sets.