In this paper, we measure the privacy leakage via studying whether graph representations can be inverted to recover the graph used to generate them via graph reconstruction attack (GRA). We propose a GRA that recovers a graph's adjacency matrix from the representations via a graph decoder that minimizes the reconstruction loss between the partial graph and the reconstructed graph. We study three types of representations that are trained on the graph, i.e., representations output from graph convolutional network (GCN), graph attention network (GAT), and our proposed simplicial neural network (SNN) via a higher-order combinatorial Laplacian. Unlike the first two types of representations that only encode pairwise relationships, the third type of representation, i.e., SNN outputs, encodes higher-order interactions (e.g., homological features) between nodes. We find that the SNN outputs reveal the lowest privacy-preserving ability to defend the GRA, followed by those of GATs and GCNs, which indicates the importance of building more private representations with higher-order node information that could defend the potential threats, such as GRAs.
Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving the establishment of models for each stage, followed by multi-stage multi-model integration. However, this is non-ideal, as clumsy integration of incompatible models increases research overheads, and may even reduce success rates in drug discovery. Facilitating compatibilities requires establishing inherent model consistencies across lead discovery stages. Towards that effect, we propose an open deep graph learning (DGL) based pipeline: generative adversarial feature subspace enhancement (GAFSE), which first unifies the modeling of these stages into one learning framework. GAFSE also offers standardized modular design and streamlined interfaces for future expansions and community support. GAFSE combines adversarial/generative learning, graph attention network, graph reconstruction network, and optimizes the classification/regression loss, adversarial/generative loss, and reconstruction loss simultaneously. Convergence analysis theoretically guarantees model generalization performance. Exhaustive benchmarking demonstrates that the GAFSE pipeline achieves excellent performance across almost all lead discovery stages, while also providing valuable model interpretability. Hence, we believe this tool will enhance the efficiency and productivity of drug discovery researchers.
Effective data imputation demands rich latent ``structure" discovery capabilities from ``plain" tabular data. Recent advances in graph neural networks-based data imputation solutions show their strong structure learning potential by directly translating tabular data as bipartite graphs. However, due to a lack of relations between samples, those solutions treat all samples equally which is against one important observation: ``similar sample should give more information about missing values." This paper presents a novel Iterative graph Generation and Reconstruction framework for Missing data imputation(IGRM). Instead of treating all samples equally, we introduce the concept: ``friend networks" to represent different relations among samples. To generate an accurate friend network with missing data, an end-to-end friend network reconstruction solution is designed to allow for continuous friend network optimization during imputation learning. The representation of the optimized friend network, in turn, is used to further optimize the data imputation process with differentiated message passing. Experiment results on eight benchmark datasets show that IGRM yields 39.13% lower mean absolute error compared with nine baselines and 9.04% lower than the second-best. Our code is available at https://github.com/G-AILab/IGRM.
Graph embedding methods aim at finding useful graph representations by mapping nodes to a low-dimensional vector space. It is a task with important downstream applications, such as link prediction, graph reconstruction, data visualization, node classification, and language modeling. In recent years, the field of graph embedding has witnessed a shift from linear algebraic approaches towards local, gradient-based optimization methods combined with random walks and deep neural networks to tackle the problem of embedding large graphs. However, despite this improvement in the optimization tools, graph embedding methods are still generically designed in a way that is oblivious to the particularities of real-life networks. Indeed, there has been significant progress in understanding and modeling complex real-life networks in recent years. However, the obtained results have had a minor influence on the development of graph embedding algorithms. This paper aims to remedy this by designing a graph embedding method that takes advantage of recent valuable insights from the field of network science. More precisely, we present a novel graph embedding approach based on the popularity-similarity and local attraction paradigms. We evaluate the performance of the proposed approach on the link prediction task on a large number of real-life networks. We show, using extensive experimental analysis, that the proposed method outperforms state-of-the-art graph embedding algorithms. We also demonstrate its robustness to data scarcity and the choice of embedding dimensionality.
Privacy and interpretability are two important ingredients for achieving trustworthy machine learning. We study the interplay of these two aspects in graph machine learning through graph reconstruction attacks. The goal of the adversary here is to reconstruct the graph structure of the training data given access to model explanations. Based on the different kinds of auxiliary information available to the adversary, we propose several graph reconstruction attacks. We show that additional knowledge of post-hoc feature explanations substantially increases the success rate of these attacks. Further, we investigate in detail the differences between attack performance with respect to three different classes of explanation methods for graph neural networks: gradient-based, perturbation-based, and surrogate model-based methods. While gradient-based explanations reveal the most in terms of the graph structure, we find that these explanations do not always score high in utility. For the other two classes of explanations, privacy leakage increases with an increase in explanation utility. Finally, we propose a defense based on a randomized response mechanism for releasing the explanations, which substantially reduces the attack success rate. Our code is available at https://github.com/iyempissy/graph-stealing-attacks-with-explanation
Spatio-temporal graph learning is a key method for urban computing tasks, such as traffic flow, taxi demand and air quality forecasting. Due to the high cost of data collection, some developing cities have few available data, which makes it infeasible to train a well-performed model. To address this challenge, cross-city knowledge transfer has shown its promise, where the model learned from data-sufficient cities is leveraged to benefit the learning process of data-scarce cities. However, the spatio-temporal graphs among different cities show irregular structures and varied features, which limits the feasibility of existing Few-Shot Learning (\emph{FSL}) methods. Therefore, we propose a model-agnostic few-shot learning framework for spatio-temporal graph called ST-GFSL. Specifically, to enhance feature extraction by transfering cross-city knowledge, ST-GFSL proposes to generate non-shared parameters based on node-level meta knowledge. The nodes in target city transfer the knowledge via parameter matching, retrieving from similar spatio-temporal characteristics. Furthermore, we propose to reconstruct the graph structure during meta-learning. The graph reconstruction loss is defined to guide structure-aware learning, avoiding structure deviation among different datasets. We conduct comprehensive experiments on four traffic speed prediction benchmarks and the results demonstrate the effectiveness of ST-GFSL compared with state-of-the-art methods.
Graph Convolutional Networks (GCN) have achieved state-of-art results on single text classification tasks like sentiment analysis, emotion detection, etc. However, the performance is achieved by testing and reporting on resource-rich languages like English. Applying GCN for multi-task text classification is an unexplored area. Moreover, training a GCN or adopting an English GCN for Indian languages is often limited by data availability, rich morphological variation, syntax, and semantic differences. In this paper, we study the use of GCN for the Telugu language in single and multi-task settings for four natural language processing (NLP) tasks, viz. sentiment analysis (SA), emotion identification (EI), hate-speech (HS), and sarcasm detection (SAR). In order to evaluate the performance of GCN with one of the Indian languages, Telugu, we analyze the GCN based models with extensive experiments on four downstream tasks. In addition, we created an annotated Telugu dataset, TEL-NLP, for the four NLP tasks. Further, we propose a supervised graph reconstruction method, Multi-Task Text GCN (MT-Text GCN) on the Telugu that leverages to simultaneously (i) learn the low-dimensional word and sentence graph embeddings from word-sentence graph reconstruction using graph autoencoder (GAE) and (ii) perform multi-task text classification using these latent sentence graph embeddings. We argue that our proposed MT-Text GCN achieves significant improvements on TEL-NLP over existing Telugu pretrained word embeddings, and multilingual pretrained Transformer models: mBERT, and XLM-R. On TEL-NLP, we achieve a high F1-score for four NLP tasks: SA (0.84), EI (0.55), HS (0.83) and SAR (0.66). Finally, we show our model's quantitative and qualitative analysis on the four NLP tasks in Telugu.
Graph neural networks (GNNs) have drawn significant research attention recently, mostly under the setting of semi-supervised learning. When task-agnostic representations are preferred or supervision is simply unavailable, the auto-encoder framework comes in handy with a natural graph reconstruction objective for unsupervised GNN training. However, existing graph auto-encoders are designed to reconstruct the direct links, so GNNs trained in this way are only optimized towards proximity-oriented graph mining tasks, and will fall short when the topological structures matter. In this work, we revisit the graph encoding process of GNNs which essentially learns to encode the neighborhood information of each node into an embedding vector, and propose a novel graph decoder to reconstruct the entire neighborhood information regarding both proximity and structure via Neighborhood Wasserstein Reconstruction (NWR). Specifically, from the GNN embedding of each node, NWR jointly predicts its node degree and neighbor feature distribution, where the distribution prediction adopts an optimal-transport loss based on the Wasserstein distance. Extensive experiments on both synthetic and real-world network datasets show that the unsupervised node representations learned with NWR have much more advantageous in structure-oriented graph mining tasks, while also achieving competitive performance in proximity-oriented ones.
Inference of causal relations from data now has become an important field in artificial intelligence. During the past 16 years, causality analysis (in a quantitative sense) has been developed independently in physics from first principles. This short note is a brief summary of this line of work, including part of the theory and several representative applications.
This paper presents a novel attention-based neural network for structured reconstruction, which takes a 2D raster image as an input and reconstructs a planar graph depicting an underlying geometric structure. The approach detects corners and classifies edge candidates between corners in an end-to-end manner. Our contribution is a holistic edge classification architecture, which 1) initializes the feature of an edge candidate by a trigonometric positional encoding of its end-points; 2) fuses image feature to each edge candidate by deformable attention; 3) employs two weight-sharing Transformer decoders to learn holistic structural patterns over the graph edge candidates; and 4) is trained with a masked learning strategy. The corner detector is a variant of the edge classification architecture, adapted to operate on pixels as corner candidates. We conduct experiments on two structured reconstruction tasks: outdoor building architecture and indoor floorplan planar graph reconstruction. Extensive qualitative and quantitative evaluations demonstrate the superiority of our approach over the state of the art. Code and pre-trained models are available at https://heat-structured-reconstruction.github.io.
Graph is an important data representation ubiquitously existing in the real world. However, analyzing the graph data is computationally difficult due to its non-Euclidean nature. Graph embedding is a powerful tool to solve the graph analytics problem by transforming the graph data into low-dimensional vectors. These vectors could also be shared with third parties to gain additional insights of what is behind the data. While sharing graph embedding is intriguing, the associated privacy risks are unexplored. In this paper, we systematically investigate the information leakage of the graph embedding by mounting three inference attacks. First, we can successfully infer basic graph properties, such as the number of nodes, the number of edges, and graph density, of the target graph with up to 0.89 accuracy. Second, given a subgraph of interest and the graph embedding, we can determine with high confidence that whether the subgraph is contained in the target graph. For instance, we achieve 0.98 attack AUC on the DD dataset. Third, we propose a novel graph reconstruction attack that can reconstruct a graph that has similar graph structural statistics to the target graph. We further propose an effective defense mechanism based on graph embedding perturbation to mitigate the inference attacks without noticeable performance degradation for graph classification tasks. Our code is available at https://github.com/Zhangzhk0819/GNN-Embedding-Leaks.
Graph neural networks (GNNs) have limited expressive power, failing to represent many graph classes correctly. While more expressive graph representation learning (GRL) alternatives can distinguish some of these classes, they are significantly harder to implement, may not scale well, and have not been shown to outperform well-tuned GNNs in real-world tasks. Thus, devising simple, scalable, and expressive GRL architectures that also achieve real-world improvements remains an open challenge. In this work, we show the extent to which graph reconstruction -- reconstructing a graph from its subgraphs -- can mitigate the theoretical and practical problems currently faced by GRL architectures. First, we leverage graph reconstruction to build two new classes of expressive graph representations. Secondly, we show how graph reconstruction boosts the expressive power of any GNN architecture while being a (provably) powerful inductive bias for invariances to vertex removals. Empirically, we show how reconstruction can boost GNN's expressive power -- while maintaining its invariance to permutations of the vertices -- by solving seven graph property tasks not solvable by the original GNN. Further, we demonstrate how it boosts state-of-the-art GNN's performance across nine real-world benchmark datasets.
We propose a decentralised "local2global" approach to graph representation learning, that one can a-priori use to scale any embedding technique. Our local2global approach proceeds by first dividing the input graph into overlapping subgraphs (or "patches") and training local representations for each patch independently. In a second step, we combine the local representations into a globally consistent representation by estimating the set of rigid motions that best align the local representations using information from the patch overlaps, via group synchronization. A key distinguishing feature of local2global relative to existing work is that patches are trained independently without the need for the often costly parameter synchronisation during distributed training. This allows local2global to scale to large-scale industrial applications, where the input graph may not even fit into memory and may be stored in a distributed manner. Preliminary results on medium-scale data sets (up to $\sim$7K nodes and $\sim$200K edges) are promising, with a graph reconstruction performance for local2global that is comparable to that of globally trained embeddings. A thorough evaluation of local2global on large scale data and applications to downstream tasks, such as node classification and link prediction, constitutes ongoing work.
Graph neural networks have recently achieved remarkable success in representing graph-structured data, with rapid progress in both the node embedding and graph pooling methods. Yet, they mostly focus on capturing information from the nodes considering their connectivity, and not much work has been done in representing the edges, which are essential components of a graph. However, for tasks such as graph reconstruction and generation, as well as graph classification tasks for which the edges are important for discrimination, accurately representing edges of a given graph is crucial to the success of the graph representation learning. To this end, we propose a novel edge representation learning framework based on Dual Hypergraph Transformation (DHT), which transforms the edges of a graph into the nodes of a hypergraph. This dual hypergraph construction allows us to apply message-passing techniques for node representations to edges. After obtaining edge representations from the hypergraphs, we then cluster or drop edges to obtain holistic graph-level edge representations. We validate our edge representation learning method with hypergraphs on diverse graph datasets for graph representation and generation performance, on which our method largely outperforms existing graph representation learning methods. Moreover, our edge representation learning and pooling method also largely outperforms state-of-the-art graph pooling methods on graph classification, not only because of its accurate edge representation learning, but also due to its lossless compression of the nodes and removal of irrelevant edges for effective message-passing.
A table arranging data in rows and columns is a very effective data structure, which has been widely used in business and scientific research. Considering large-scale tabular data in online and offline documents, automatic table recognition has attracted increasing attention from the document analysis community. Though human can easily understand the structure of tables, it remains a challenge for machines to understand that, especially due to a variety of different table layouts and styles. Existing methods usually model a table as either the markup sequence or the adjacency matrix between different table cells, failing to address the importance of the logical location of table cells, e.g., a cell is located in the first row and the second column of the table. In this paper, we reformulate the problem of table structure recognition as the table graph reconstruction, and propose an end-to-end trainable table graph reconstruction network (TGRNet) for table structure recognition. Specifically, the proposed method has two main branches, a cell detection branch and a cell logical location branch, to jointly predict the spatial location and the logical location of different cells. Experimental results on three popular table recognition datasets and a new dataset with table graph annotations (TableGraph-350K) demonstrate the effectiveness of the proposed TGRNet for table structure recognition. Code and annotations will be made publicly available.
Existing pre-trained models for knowledge-graph-to-text (KG-to-text) generation simply fine-tune text-to-text pre-trained models such as BART or T5 on KG-to-text datasets, which largely ignore the graph structure during encoding and lack elaborate pre-training tasks to explicitly model graph-text alignments. To tackle these problems, we propose a graph-text joint representation learning model called JointGT. During encoding, we devise a structure-aware semantic aggregation module which is plugged into each Transformer layer to preserve the graph structure. Furthermore, we propose three new pre-training tasks to explicitly enhance the graph-text alignment including respective text / graph reconstruction, and graph-text alignment in the embedding space via Optimal Transport. Experiments show that JointGT obtains new state-of-the-art performance on various KG-to-text datasets.
Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. We propose the systematic use of symmetric spaces in representation learning, a class encompassing many of the previously used embedding targets. This enables us to introduce a new method, the use of Finsler metrics integrated in a Riemannian optimization scheme, that better adapts to dissimilar structures in the graph. We develop a tool to analyze the embeddings and infer structural properties of the data sets. For implementation, we choose Siegel spaces, a versatile family of symmetric spaces. Our approach outperforms competitive baselines for graph reconstruction tasks on various synthetic and real-world datasets. We further demonstrate its applicability on two downstream tasks, recommender systems and node classification.
Graph convolutional networks (GCNs) are powerful frameworks for learning embeddings of graph-structured data. GCNs are traditionally studied through the lens of Euclidean geometry. Recent works find that non-Euclidean Riemannian manifolds provide specific inductive biases for embedding hierarchical or spherical data. However, they cannot align well with data of mixed graph topologies. We consider a larger class of pseudo-Riemannian manifolds that generalize hyperboloid and sphere. We develop new geodesic tools that allow for extending neural network operations into geodesically disconnected pseudo-Riemannian manifolds. As a consequence, we derive a pseudo-Riemannian GCN that models data in pseudo-Riemannian manifolds of constant nonzero curvature in the context of graph neural networks. Our method provides a geometric inductive bias that is sufficiently flexible to model mixed heterogeneous topologies like hierarchical graphs with cycles. We demonstrate the representational capabilities of this method by applying it to the tasks of graph reconstruction, node classification and link prediction on a series of standard graphs with mixed topologies. Empirical results demonstrate that our method outperforms Riemannian counterparts when embedding graphs of complex topologies.
Graph embedding is essential for graph mining tasks. With the prevalence of graph data in real-world applications, many methods have been proposed in recent years to learn high-quality graph embedding vectors various types of graphs. However, most existing methods usually randomly select the negative samples from the original graph to enhance the training data without considering the noise. In addition, most of these methods only focus on the explicit graph structures and cannot fully capture complex semantics of edges such as various relationships or asymmetry. In order to address these issues, we propose a robust and generalized framework for adversarial graph embedding based on generative adversarial networks. Inspired by generative adversarial network, we propose a robust and generalized framework for adversarial graph embedding, named AGE. AGE generates the fake neighbor nodes as the enhanced negative samples from the implicit distribution, and enables the discriminator and generator to jointly learn each node's robust and generalized representation. Based on this framework, we propose three models to handle three types of graph data and derive the corresponding optimization algorithms, i.e., UG-AGE and DG-AGE for undirected and directed homogeneous graphs, respectively, and HIN-AGE for heterogeneous information networks. Extensive experiments show that our methods consistently and significantly outperform existing state-of-the-art methods across multiple graph mining tasks, including link prediction, node classification, and graph reconstruction.
Causality analysis is an important problem lying at the heart of science, and is of particular importance in data science and machine learning. An endeavor during the past 16 years viewing causality as real physical notion so as to formulate it from first principles, however, seems to go unnoticed. This study introduces to the community this line of work, with a long-due generalization of the information flow-based bivariate time series causal inference to multivariate series, based on the recent advance in theoretical development. The resulting formula is transparent, and can be implemented as a computationally very efficient algorithm for application. It can be normalized, and tested for statistical significance. Different from the previous work along this line where only information flows are estimated, here an algorithm is also implemented to quantify the influence of a unit to itself. While this forms a challenge in some causal inferences, here it comes naturally, and hence the identification of self-loops in a causal graph is fulfilled automatically as the causalities along edges are inferred. To demonstrate the power of the approach, presented here are two applications in extreme situations. The first is a network of multivariate processes buried in heavy noises (with the noise-to-signal ratio exceeding 100), and the second a network with nearly synchronized chaotic oscillators. In both graphs, confounding processes exist. While it seems to be a huge challenge to reconstruct from given series these causal graphs, an easy application of the algorithm immediately reveals the desideratum. Particularly, the confounding processes have been accurately differentiated. Considering the surge of interest in the community, this study is very timely.