Sparse Decomposition of Graph Neural Networks

Graph Neural Networks (GNN) exhibit superior performance in graph representation learning, but their inference cost can be high, due to an aggregation operation that can require a memory fetch for a very large number of nodes. This inference cost is the major obstacle to deploying GNN models with \emph{online prediction} to reflect the potentially dynamic node features. To address this, we propose an approach to reduce the number of nodes that are included during aggregation. We achieve this through a sparse decomposition, learning to approximate node representations using a weighted sum of linearly transformed features of a carefully selected subset of nodes within the extended neighbourhood. The approach achieves linear complexity with respect to the average node degree and the number of layers in the graph neural network. We introduce an algorithm to compute the optimal parameters for the sparse decomposition, ensuring an accurate approximation of the original GNN model, and present effective strategies to reduce the training time and improve the learning process. We demonstrate via extensive experiments that our method outperforms other baselines designed for inference speedup, achieving significant accuracy gains with comparable inference times for both node classification and spatio-temporal forecasting tasks.

The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges

Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to be the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural Networks (NNs) on graph-structured data, especially on node-level tasks. However, recent work has identified a non-trivial set of datasets where GNN's performance compared to the NN's is not satisfactory. Heterophily, i.e. low homophily, has been considered the main cause of this empirical observation. People have begun to revisit and re-evaluate most existing graph models, including graph transformer and its variants, in the heterophily scenario across various kinds of graphs, e.g. heterogeneous graphs, temporal graphs and hypergraphs. Moreover, numerous graph-related applications are found to be closely related to the heterophily problem. In the past few years, considerable effort has been devoted to studying and addressing the heterophily issue. In this survey, we provide a comprehensive review of the latest progress on heterophilic graph learning, including an extensive summary of benchmark datasets and evaluation of homophily metrics on synthetic graphs, meticulous classification of the most updated supervised and unsupervised learning methods, thorough digestion of the theoretical analysis on homophily/heterophily, and broad exploration of the heterophily-related applications. Notably, through detailed experiments, we are the first to categorize benchmark heterophilic datasets into three sub-categories: malignant, benign and ambiguous heterophily. Malignant and ambiguous datasets are identified as the real challenging datasets to test the effectiveness of new models on the heterophily challenge. Finally, we propose several challenges and future directions for heterophilic graph representation learning.

CKGConv: General Graph Convolution with Continuous Kernels

The existing definitions of graph convolution, either from spatial or spectral perspectives, are inflexible and not unified. Defining a general convolution operator in the graph domain is challenging due to the lack of canonical coordinates, the presence of irregular structures, and the properties of graph symmetries. In this work, we propose a novel graph convolution framework by parameterizing the kernels as continuous functions of pseudo-coordinates derived via graph positional encoding. We name this Continuous Kernel Graph Convolution (CKGConv). Theoretically, we demonstrate that CKGConv is flexible and expressive. CKGConv encompasses many existing graph convolutions, and exhibits the same expressiveness as graph transformers in terms of distinguishing non-isomorphic graphs. Empirically, we show that CKGConv-based Networks outperform existing graph convolutional networks and perform comparably to the best graph transformers across a variety of graph datasets.

Revealing Decurve Flows for Generalized Graph Propagation

This study addresses the limitations of the traditional analysis of message-passing, central to graph learning, by defining {\em \textbf{generalized propagation}} with directed and weighted graphs. The significance manifest in two ways. \textbf{Firstly}, we propose {\em Generalized Propagation Neural Networks} (\textbf{GPNNs}), a framework that unifies most propagation-based graph neural networks. By generating directed-weighted propagation graphs with adjacency function and connectivity function, GPNNs offer enhanced insights into attention mechanisms across various graph models. We delve into the trade-offs within the design space with empirical experiments and emphasize the crucial role of the adjacency function for model expressivity via theoretical analysis. \textbf{Secondly}, we propose the {\em Continuous Unified Ricci Curvature} (\textbf{CURC}), an extension of celebrated {\em Ollivier-Ricci Curvature} for directed and weighted graphs. Theoretically, we demonstrate that CURC possesses continuity, scale invariance, and a lower bound connection with the Dirichlet isoperimetric constant validating bottleneck analysis for GPNNs. We include a preliminary exploration of learned propagation patterns in datasets, a first in the field. We observe an intriguing ``{\em \textbf{decurve flow}}'' - a curvature reduction during training for models with learnable propagation, revealing the evolution of propagation over time and a deeper connection to over-smoothing and bottleneck trade-off.

Multi-resolution Time-Series Transformer for Long-term Forecasting

The performance of transformers for time-series forecasting has improved significantly. Recent architectures learn complex temporal patterns by segmenting a time-series into patches and using the patches as tokens. The patch size controls the ability of transformers to learn the temporal patterns at different frequencies: shorter patches are effective for learning localized, high-frequency patterns, whereas mining long-term seasonalities and trends requires longer patches. Inspired by this observation, we propose a novel framework, Multi-resolution Time-Series Transformer (MTST), which consists of a multi-branch architecture for simultaneous modeling of diverse temporal patterns at different resolutions. In contrast to many existing time-series transformers, we employ relative positional encoding, which is better suited for extracting periodic components at different scales. Extensive experiments on several real-world datasets demonstrate the effectiveness of MTST in comparison to state-of-the-art forecasting techniques.

Graph Inductive Biases in Transformers without Message Passing

Transformers for graph data are increasingly widely studied and successful in numerous learning tasks. Graph inductive biases are crucial for Graph Transformers, and previous works incorporate them using message-passing modules and/or positional encodings. However, Graph Transformers that use message-passing inherit known issues of message-passing, and differ significantly from Transformers used in other domains, thus making transfer of research advances more difficult. On the other hand, Graph Transformers without message-passing often perform poorly on smaller datasets, where inductive biases are more crucial. To bridge this gap, we propose the Graph Inductive bias Transformer (GRIT) -- a new Graph Transformer that incorporates graph inductive biases without using message passing. GRIT is based on several architectural changes that are each theoretically and empirically justified, including: learned relative positional encodings initialized with random walk probabilities, a flexible attention mechanism that updates node and node-pair representations, and injection of degree information in each layer. We prove that GRIT is expressive -- it can express shortest path distances and various graph propagation matrices. GRIT achieves state-of-the-art empirical performance across a variety of graph datasets, thus showing the power that Graph Transformers without message-passing can deliver.

RNN with Particle Flow for Probabilistic Spatio-temporal Forecasting

Spatio-temporal forecasting has numerous applications in analyzing wireless, traffic, and financial networks. Many classical statistical models often fall short in handling the complexity and high non-linearity present in time-series data. Recent advances in deep learning allow for better modelling of spatial and temporal dependencies. While most of these models focus on obtaining accurate point forecasts, they do not characterize the prediction uncertainty. In this work, we consider the time-series data as a random realization from a nonlinear state-space model and target Bayesian inference of the hidden states for probabilistic forecasting. We use particle flow as the tool for approximating the posterior distribution of the states, as it is shown to be highly effective in complex, high-dimensional settings. Thorough experimentation on several real world time-series datasets demonstrates that our approach provides better characterization of uncertainty while maintaining comparable accuracy to the state-of-the art point forecasting methods.

Graph Attention Networks with Positional Embeddings

Graph Neural Networks (GNNs) are deep learning methods which provide the current state of the art performance in node classification tasks. GNNs often assume homophily -- neighboring nodes having similar features and labels--, and therefore may not be at their full potential when dealing with non-homophilic graphs. In this work, we focus on addressing this limitation and enable Graph Attention Networks (GAT), a commonly used variant of GNNs, to explore the structural information within each graph locality. Inspired by the positional encoding in the Transformers, we propose a framework, termed Graph Attentional Networks with Positional Embeddings (GAT-POS), to enhance GATs with positional embeddings which capture structural and positional information of the nodes in the graph. In this framework, the positional embeddings are learned by a model predictive of the graph context, plugged into an enhanced GAT architecture, which is able to leverage both the positional and content information of each node. The model is trained jointly to optimize for the task of node classification as well as the task of predicting graph context. Experimental results show that GAT-POS reaches remarkable improvement compared to strong GNN baselines and recent structural embedding enhanced GNNs on non-homophilic graphs.

Knowledge-Enhanced Top-K Recommendation in Poincaré Ball

Personalized recommender systems are increasingly important as more content and services become available and users struggle to identify what might interest them. Thanks to the ability for providing rich information, knowledge graphs (KGs) are being incorporated to enhance the recommendation performance and interpretability. To effectively make use of the knowledge graph, we propose a recommendation model in the hyperbolic space, which facilitates the learning of the hierarchical structure of knowledge graphs. Furthermore, a hyperbolic attention network is employed to determine the relative importances of neighboring entities of a certain item. In addition, we propose an adaptive and fine-grained regularization mechanism to adaptively regularize items and their neighboring representations. Via a comparison using three real-world datasets with state-of-the-art methods, we show that the proposed model outperforms the best existing models by 2-16% in terms of NDCG@K on Top-K recommendation.

Probabilistic Metric Learning with Adaptive Margin for Top-K Recommendation

Personalized recommender systems are playing an increasingly important role as more content and services become available and users struggle to identify what might interest them. Although matrix factorization and deep learning based methods have proved effective in user preference modeling, they violate the triangle inequality and fail to capture fine-grained preference information. To tackle this, we develop a distance-based recommendation model with several novel aspects: (i) each user and item are parameterized by Gaussian distributions to capture the learning uncertainties; (ii) an adaptive margin generation scheme is proposed to generate the margins regarding different training triplets; (iii) explicit user-user/item-item similarity modeling is incorporated in the objective function. The Wasserstein distance is employed to determine preferences because it obeys the triangle inequality and can measure the distance between probabilistic distributions. Via a comparison using five real-world datasets with state-of-the-art methods, the proposed model outperforms the best existing models by 4-22% in terms of recall@K on Top-K recommendation.