Data continuously emitted from industrial ecosystems such as social or e-commerce platforms are commonly represented as heterogeneous graphs (HG) composed of multiple node/edge types. State-of-the-art graph learning methods for HGs known as heterogeneous graph neural networks (HGNNs) are applied to learn deep context-informed node representations. However, many HG datasets from industrial applications suffer from label imbalance between node types. As there is no direct way to learn using labels rooted at different node types, HGNNs have been applied to only a few node types with abundant labels. We propose a zero-shot transfer learning module for HGNNs called a Knowledge Transfer Network (KTN) that transfers knowledge from label-abundant node types to zero-labeled node types through rich relational information given in the HG. KTN is derived from the theoretical relationship, which we introduce in this work, between distinct feature extractors for each node type given in an HGNN model. KTN improves performance of 6 different types of HGNN models by up to 960% for inference on zero-labeled node types and outperforms state-of-the-art transfer learning baselines by up to 73% across 18 different transfer learning tasks on HGs.
Temporal link prediction, as one of the most crucial work in temporal graphs, has attracted lots of attention from the research area. The WSDM Cup 2022 seeks for solutions that predict the existence probabilities of edges within time spans over temporal graph. This paper introduces the solution of AntGraph, which wins the 1st place in the competition. We first analysis the theoretical upper-bound of the performance by removing temporal information, which implies that only structure and attribute information on the graph could achieve great performance. Based on this hypothesis, then we introduce several well-designed features. Finally, experiments conducted on the competition datasets show the superiority of our proposal, which achieved AUC score of 0.666 on dataset A and 0.902 on dataset B, the ablation studies also prove the efficiency of each feature. Code is publicly available at https://github.com/im0qianqian/WSDM2022TGP-AntGraph.
Graph neural networks generalize conventional neural networks to graph-structured data and have received widespread attention due to their impressive representation ability. In spite of the remarkable achievements, the performance of Euclidean models in graph-related learning is still bounded and limited by the representation ability of Euclidean geometry, especially for datasets with highly non-Euclidean latent anatomy. Recently, hyperbolic space has gained increasing popularity in processing graph data with tree-like structure and power-law distribution, owing to its exponential growth property. In this survey, we comprehensively revisit the technical details of the current hyperbolic graph neural networks, unifying them into a general framework and summarizing the variants of each component. More importantly, we present various HGNN-related applications. Last, we also identify several challenges, which potentially serve as guidelines for further flourishing the achievements of graph learning in hyperbolic spaces.
Graph neural networks, a powerful deep learning tool to model graph-structured data, have demonstrated remarkable performance on numerous graph learning tasks. To address the data noise and data scarcity issues in deep graph learning, the research on graph data augmentation has intensified lately. However, conventional data augmentation methods can hardly handle graph-structured data which is defined in non-Euclidean space with multi-modality. In this survey, we formally formulate the problem of graph data augmentation and further review the representative techniques and their applications in different deep graph learning problems. Specifically, we first propose a taxonomy for graph data augmentation techniques and then provide a structured review by categorizing the related work based on the augmented information modalities. Moreover, we summarize the applications of graph data augmentation in two representative problems in data-centric deep graph learning: (1) reliable graph learning which focuses on enhancing the utility of input graph as well as the model capacity via graph data augmentation; and (2) low-resource graph learning which targets on enlarging the labeled training data scale through graph data augmentation. For each problem, we also provide a hierarchical problem taxonomy and review the existing literature related to graph data augmentation. Finally, we point out promising research directions and the challenges in future research.
Due to its geometric properties, hyperbolic space can support high-fidelity embeddings of tree- and graph-structured data, upon which various hyperbolic networks have been developed. Existing hyperbolic networks encode geometric priors not only for the input, but also at every layer of the network. This approach involves repeatedly mapping to and from hyperbolic space, which makes these networks complicated to implement, computationally expensive to scale, and numerically unstable to train. In this paper, we propose a simpler approach: learn a hyperbolic embedding of the input, then map once from it to Euclidean space using a mapping that encodes geometric priors by respecting the isometries of hyperbolic space, and finish with a standard Euclidean network. The key insight is to use a random feature mapping via the eigenfunctions of the Laplace operator, which we show can approximate any isometry-invariant kernel on hyperbolic space. Our method can be used together with any graph neural networks: using even a linear graph model yields significant improvements in both efficiency and performance over other hyperbolic baselines in both transductive and inductive tasks.
Open-set domain adaptation (OSDA) has gained considerable attention in many visual recognition tasks. However, most existing OSDA approaches are limited due to three main reasons, including: (1) the lack of essential theoretical analysis of generalization bound, (2) the reliance on the coexistence of source and target data during adaptation, and (3) failing to accurately estimate the uncertainty of model predictions. We propose a Progressive Graph Learning (PGL) framework that decomposes the target hypothesis space into the shared and unknown subspaces, and then progressively pseudo-labels the most confident known samples from the target domain for hypothesis adaptation. Moreover, we tackle a more realistic source-free open-set domain adaptation (SF-OSDA) setting that makes no assumption about the coexistence of source and target domains, and introduce a balanced pseudo-labeling (BP-L) strategy in a two-stage framework, namely SF-PGL. Different from PGL that applies a class-agnostic constant threshold for all target samples for pseudo-labeling, the SF-PGL model uniformly selects the most confident target instances from each category at a fixed ratio. The confidence thresholds in each class are regarded as the 'uncertainty' of learning the semantic information, which are then used to weigh the classification loss in the adaptation step. We conducted unsupervised and semi-supervised OSDA and SF-OSDA experiments on the benchmark image classification and action recognition datasets. Additionally, we find that balanced pseudo-labeling plays a significant role in improving calibration, which makes the trained model less prone to over-confident or under-confident predictions on the target data. Source code is available at https://github.com/Luoyadan/SF-PGL.
Despite recent success in using the invariance principle for out-of-distribution (OOD) generalization on Euclidean data (e.g., images), studies on graph data are still limited. Different from images, the complex nature of graphs poses unique challenges to adopting the invariance principle. In particular, distribution shifts on graphs can appear in a variety of forms such as attributes and structures, making it difficult to identify the invariance. Moreover, domain or environment partitions, which are often required by OOD methods on Euclidean data, could be highly expensive to obtain for graphs. To bridge this gap, we propose a new framework, called Causality Inspired Invariant Graph LeArning (CIGA), to capture the invariance of graphs for guaranteed OOD generalization under various distribution shifts. Specifically, we characterize potential distribution shifts on graphs with causal models, concluding that OOD generalization on graphs is achievable when models focus only on subgraphs containing the most information about the causes of labels. Accordingly, we propose an information-theoretic objective to extract the desired subgraphs that maximally preserve the invariant intra-class information. Learning with these subgraphs is immune to distribution shifts. Extensive experiments on 16 synthetic or real-world datasets, including a challenging setting -- DrugOOD, from AI-aided drug discovery, validate the superior OOD performance of CIGA.
The performance of graph representation learning is affected by the quality of graph input. While existing research usually pursues a globally smoothed graph embedding, we believe the rarely observed anomalies are as well harmful to an accurate prediction. This work establishes a graph learning scheme that automatically detects (locally) corrupted feature attributes and recovers robust embedding for prediction tasks. The detection operation leverages a graph autoencoder, which does not make any assumptions about the distribution of the local corruptions. It pinpoints the positions of the anomalous node attributes in an unbiased mask matrix, where robust estimations are recovered with sparsity promoting regularizer. The optimizer approaches a new embedding that is sparse in the framelet domain and conditionally close to input observations. Extensive experiments are provided to validate our proposed model can recover a robust graph representation from black-box poisoning and achieve excellent performance.
Designing spectral convolutional networks is a challenging problem in graph learning. ChebNet, one of the early attempts, approximates the spectral graph convolutions using Chebyshev polynomials. GCN simplifies ChebNet by utilizing only the first two Chebyshev polynomials while still outperforming it on real-world datasets. GPR-GNN and BernNet demonstrate that the Monomial and Bernstein bases also outperform the Chebyshev basis in terms of learning the spectral graph convolutions. Such conclusions are counter-intuitive in the field of approximation theory, where it is established that the Chebyshev polynomial achieves the optimum convergent rate for approximating a function. In this paper, we revisit the problem of approximating the spectral graph convolutions with Chebyshev polynomials. We show that ChebNet's inferior performance is primarily due to illegal coefficients learnt by ChebNet approximating analytic filter functions, which leads to over-fitting. We then propose ChebNetII, a new GNN model based on Chebyshev interpolation, which enhances the original Chebyshev polynomial approximation while reducing the Runge phenomenon. We conducted an extensive experimental study to demonstrate that ChebNetII can learn arbitrary graph convolutions and achieve superior performance in both full- and semi-supervised node classification tasks. Most notably, we scale ChebNetII to a billion graph ogbn-papers100M, showing that spectral-based GNNs have superior performance. Our code is available at https://github.com/ivam-he/ChebNetII.
Recently, flat-minima optimizers, which seek to find parameters in low-loss neighborhoods, have been shown to improve a neural network's generalization performance over stochastic and adaptive gradient-based optimizers. Two methods have received significant attention due to their scalability: 1. Stochastic Weight Averaging (SWA), and 2. Sharpness-Aware Minimization (SAM). However, there has been limited investigation into their properties and no systematic benchmarking of them across different domains. We fill this gap here by comparing the loss surfaces of the models trained with each method and through broad benchmarking across computer vision, natural language processing, and graph representation learning tasks. We discover several surprising findings from these results, which we hope will help researchers further improve deep learning optimizers, and practitioners identify the right optimizer for their problem.
Interpretable graph learning is in need as many scientific applications depend on learning models to collect insights from graph-structured data. Previous works mostly focused on using post-hoc approaches to interpret pre-trained models (graph neural networks in particular). They argue against inherently interpretable models because the good interpretability of these models is often at the cost of their prediction accuracy. However, those post-hoc methods often fail to provide stable interpretation and may extract features that are spuriously correlated with the task. In this work, we address these issues by proposing Graph Stochastic Attention (GSAT). Derived from the information bottleneck principle, GSAT injects stochasticity to the attention weights to block the information from task-irrelevant graph components while learning stochasticity-reduced attention to select task-relevant subgraphs for interpretation. The selected subgraphs provably do not contain patterns that are spuriously correlated with the task under some assumptions. Extensive experiments on eight datasets show that GSAT outperforms the state-of-the-art methods by up to 20%$\uparrow$ in interpretation AUC and 5%$\uparrow$ in prediction accuracy. Our code is available at https://github.com/Graph-COM/GSAT.
Topological features based on persistent homology capture high-order structural information so as to augment graph neural network methods. However, computing extended persistent homology summaries remains slow for large and dense graphs and can be a serious bottleneck for the learning pipeline. Inspired by recent success in neural algorithmic reasoning, we propose a novel graph neural network to estimate extended persistence diagrams (EPDs) on graphs efficiently. Our model is built on algorithmic insights, and benefits from better supervision and closer alignment with the EPD computation algorithm. We validate our method with convincing empirical results on approximating EPDs and downstream graph representation learning tasks. Our method is also efficient; on large and dense graphs, we accelerate the computation by nearly 100 times.
Higher-order features bring significant accuracy gains in semantic dependency parsing. However, modeling higher-order features with exact inference is NP-hard. Graph neural networks (GNNs) have been demonstrated to be an effective tool for solving NP-hard problems with approximate inference in many graph learning tasks. Inspired by the success of GNNs, we investigate building a higher-order semantic dependency parser by applying GNNs. Instead of explicitly extracting higher-order features from intermediate parsing graphs, GNNs aggregate higher-order information concisely by stacking multiple GNN layers. Experimental results show that our model outperforms the previous state-of-the-art parser on the SemEval 2015 Task 18 English datasets.
Combinatorial optimization lies at the core of many real-world problems. Especially since the rise of graph neural networks (GNNs), the deep learning community has been developing solvers that derive solutions to NP-hard problems by learning the problem-specific solution structure. However, reproducing the results of these publications proves to be difficult. We make three contributions. First, we present an open-source benchmark suite for the NP-hard Maximum Independent Set problem, in both its weighted and unweighted variants. The suite offers a unified interface to various state-of-the-art traditional and machine learning-based solvers. Second, using our benchmark suite, we conduct an in-depth analysis of the popular guided tree search algorithm by Li et al. [NeurIPS 2018], testing various configurations on small and large synthetic and real-world graphs. By re-implementing their algorithm with a focus on code quality and extensibility, we show that the graph convolution network used in the tree search does not learn a meaningful representation of the solution structure, and can in fact be replaced by random values. Instead, the tree search relies on algorithmic techniques like graph kernelization to find good solutions. Thus, the results from the original publication are not reproducible. Third, we extend the analysis to compare the tree search implementations to other solvers, showing that the classical algorithmic solvers often are faster, while providing solutions of similar quality. Additionally, we analyze a recent solver based on reinforcement learning and observe that for this solver, the GNN is responsible for the competitive solution quality.
Power estimation is the basis of many hardware optimization strategies. However, it is still challenging to offer accurate power estimation at an early stage such as high-level synthesis (HLS). In this paper, we propose PowerGear, a graph-learning-assisted power estimation approach for FPGA HLS, which features high accuracy, efficiency and transferability. PowerGear comprises two main components: a graph construction flow and a customized graph neural network (GNN) model. Specifically, in the graph construction flow, we introduce buffer insertion, datapath merging, graph trimming and feature annotation techniques to transform HLS designs into graph-structured data, which encode both intra-operation micro-architectures and inter-operation interconnects annotated with switching activities. Furthermore, we propose a novel power-aware heterogeneous edge-centric GNN model which effectively learns heterogeneous edge semantics and structural properties of the constructed graphs via edge-centric neighborhood aggregation, and fits the formulation of dynamic power. Compared with on-board measurement, PowerGear estimates total and dynamic power for new HLS designs with errors of 3.60% and 8.81%, respectively, which outperforms the prior arts in research and the commercial product Vivado. In addition, PowerGear demonstrates a speedup of 4x over Vivado power estimator. Finally, we present a case study in which PowerGear is exploited to facilitate design space exploration for FPGA HLS, leading to a performance gain of up to 11.2%, compared with methods using state-of-the-art predictive models.
Multivariate time series (MTS) forecasting plays an important role in the automation and optimization of intelligent applications. It is a challenging task, as we need to consider both complex intra-variable dependencies and inter-variable dependencies. Existing works only learn temporal patterns with the help of single inter-variable dependencies. However, there are multi-scale temporal patterns in many real-world MTS. Single inter-variable dependencies make the model prefer to learn one type of prominent and shared temporal patterns. In this paper, we propose a multi-scale adaptive graph neural network (MAGNN) to address the above issue. MAGNN exploits a multi-scale pyramid network to preserve the underlying temporal dependencies at different time scales. Since the inter-variable dependencies may be different under distinct time scales, an adaptive graph learning module is designed to infer the scale-specific inter-variable dependencies without pre-defined priors. Given the multi-scale feature representations and scale-specific inter-variable dependencies, a multi-scale temporal graph neural network is introduced to jointly model intra-variable dependencies and inter-variable dependencies. After that, we develop a scale-wise fusion module to effectively promote the collaboration across different time scales, and automatically capture the importance of contributed temporal patterns. Experiments on four real-world datasets demonstrate that MAGNN outperforms the state-of-the-art methods across various settings.
This paper aims to provide a novel design of a multiscale framelet convolution for spectral graph neural networks (GNNs). While current spectral methods excel in various graph learning tasks, they often lack the flexibility to adapt to noisy, incomplete, or perturbed graph signals, making them fragile in such conditions. Our newly proposed framelet convolution addresses these limitations by decomposing graph data into low-pass and high-pass spectra through a finely-tuned multiscale approach. Our approach directly designs filtering functions within the spectral domain, allowing for precise control over the spectral components. The proposed design excels in filtering out unwanted spectral information and significantly reduces the adverse effects of noisy graph signals. Our approach not only enhances the robustness of GNNs but also preserves crucial graph features and structures. Through extensive experiments on diverse, real-world graph datasets, we demonstrate that our framelet convolution achieves superior performance in node classification tasks. It exhibits remarkable resilience to noisy data and adversarial attacks, highlighting its potential as a robust solution for real-world graph applications. This advancement opens new avenues for more adaptive and reliable spectral GNN architectures.
Multi-view subspace clustering (MSC) is a popular unsupervised method by integrating heterogeneous information to reveal the intrinsic clustering structure hidden across views. Usually, MSC methods use graphs (or affinity matrices) fusion to learn a common structure, and further apply graph-based approaches to clustering. Despite progress, most of the methods do not establish the connection between graph learning and clustering. Meanwhile, conventional graph fusion strategies assign coarse-grained weights to combine multi-graph, ignoring the importance of local structure. In this paper, we propose a fine-grained graph learning framework for multi-view subspace clustering (FGL-MSC) to address these issues. To utilize the multi-view information sufficiently, we design a specific graph learning method by introducing graph regularization and a local structure fusion pattern. The main challenge is how to optimize the fine-grained fusion weights while generating the learned graph that fits the clustering task, thus making the clustering representation meaningful and competitive. Accordingly, an iterative algorithm is proposed to solve the above joint optimization problem, which obtains the learned graph, the clustering representation, and the fusion weights simultaneously. Extensive experiments on eight real-world datasets show that the proposed framework has comparable performance to the state-of-the-art methods. The source code of the proposed method is available at https://github.com/siriuslay/FGL-MSC.
In classic graph signal processing, given a real-valued graph signal, its graph Fourier transform is typically defined as the series of inner products between the signal and each eigenvector of the graph Laplacian. Unfortunately, this definition is not mathematically valid in the cases of vector-valued graph signals which however are typical operands in the state-of-the-art graph learning modeling and analyses. Seeking a generalized transformation decoding the magnitudes of eigencomponents from vector-valued signals is thus the main objective of this paper. Several attempts are explored, and also it is found that performing the transformation at hierarchical levels of adjacency help profile the spectral characteristics of signals more insightfully. The proposed methods are introduced as a new tool assisting on diagnosing and profiling behaviors of graph learning models.
Self-supervision is recently surging at its new frontier of graph learning. It facilitates graph representations beneficial to downstream tasks; but its success could hinge on domain knowledge for handcraft or the often expensive trials and errors. Even its state-of-the-art representative, graph contrastive learning (GraphCL), is not completely free of those needs as GraphCL uses a prefabricated prior reflected by the ad-hoc manual selection of graph data augmentations. Our work aims at advancing GraphCL by answering the following questions: How to represent the space of graph augmented views? What principle can be relied upon to learn a prior in that space? And what framework can be constructed to learn the prior in tandem with contrastive learning? Accordingly, we have extended the prefabricated discrete prior in the augmentation set, to a learnable continuous prior in the parameter space of graph generators, assuming that graph priors per se, similar to the concept of image manifolds, can be learned by data generation. Furthermore, to form contrastive views without collapsing to trivial solutions due to the prior learnability, we have leveraged both principles of information minimization (InfoMin) and information bottleneck (InfoBN) to regularize the learned priors. Eventually, contrastive learning, InfoMin, and InfoBN are incorporated organically into one framework of bi-level optimization. Our principled and automated approach has proven to be competitive against the state-of-the-art graph self-supervision methods, including GraphCL, on benchmarks of small graphs; and shown even better generalizability on large-scale graphs, without resorting to human expertise or downstream validation. Our code is publicly released at https://github.com/Shen-Lab/GraphCL_Automated.