Effective agent coordination is crucial in cooperative Multi-Agent Reinforcement Learning (MARL). While agent cooperation can be represented by graph structures, prevailing graph learning methods in MARL are limited. They rely solely on one-step observations, neglecting crucial historical experiences, leading to deficient graphs that foster redundant or detrimental information exchanges. Additionally, high computational demands for action-pair calculations in dense graphs impede scalability. To address these challenges, we propose inferring a Latent Temporal Sparse Coordination Graph (LTS-CG) for MARL. The LTS-CG leverages agents' historical observations to calculate an agent-pair probability matrix, where a sparse graph is sampled from and used for knowledge exchange between agents, thereby simultaneously capturing agent dependencies and relation uncertainty. The computational complexity of this procedure is only related to the number of agents. This graph learning process is further augmented by two innovative characteristics: Predict-Future, which enables agents to foresee upcoming observations, and Infer-Present, ensuring a thorough grasp of the environmental context from limited data. These features allow LTS-CG to construct temporal graphs from historical and real-time information, promoting knowledge exchange during policy learning and effective collaboration. Graph learning and agent training occur simultaneously in an end-to-end manner. Our demonstrated results on the StarCraft II benchmark underscore LTS-CG's superior performance.
Pretraining has been widely explored to augment the adaptability of graph learning models to transfer knowledge from large datasets to a downstream task, such as link prediction or classification. However, the gap between training objectives and the discrepancy between data distributions in pretraining and downstream tasks hinders the transfer of the pretrained knowledge. Inspired by instruction-based prompts widely used in pretrained language models, we introduce instructions into graph pretraining. In this paper, we propose a novel pretraining framework named Instruction-based Hypergraph Pretraining. To overcome the discrepancy between pretraining and downstream tasks, text-based instructions are applied to provide explicit guidance on specific tasks for representation learning. Compared to learnable prompts, whose effectiveness depends on the quality and the diversity of training data, text-based instructions intrinsically encapsulate task information and support the model to generalize beyond the structure seen during pretraining. To capture high-order relations with task information in a context-aware manner, a novel prompting hypergraph convolution layer is devised to integrate instructions into information propagation in hypergraphs. Extensive experiments conducted on three public datasets verify the superiority of IHP in various scenarios.
In the context of multi-view clustering, graph learning is recognized as a crucial technique, which generally involves constructing an adaptive neighbor graph based on probabilistic neighbors, and then learning a consensus graph to for clustering. However, they are confronted with two limitations. Firstly, they often rely on Euclidean distance to measure similarity when constructing the adaptive neighbor graph, which proves inadequate in capturing the intrinsic structure among data points in practice. Secondly, most of these methods focus solely on consensus graph, ignoring unique information from each view. Although a few graph-based studies have considered using specific information as well, the modelling approach employed does not exclude the noise impact from the specific component. To this end, we propose a novel tensor-based multi-view graph learning framework that simultaneously considers consistency and specificity, while effectively eliminating the influence of noise. Specifically, we calculate similarity distance on the Stiefel manifold to preserve the intrinsic properties of data. By making an assumption that the learned neighbor graph of each view comprises a consistent part, a specific part, and a noise part, we formulate a new tensor-based target graph learning paradigm for noise-free graph fusion. Owing to the benefits of tensor singular value decomposition (t-SVD) in uncovering high-order correlations, this model is capable of achieving a complete understanding of the target graph. Furthermore, we derive an algorithm to address the optimization problem. Experiments on six datasets have demonstrated the superiority of our method. We have released the source code on https://github.com/lshi91/CSTGL-Code.
Multi-Agent Reinforcement Learning (MARL) has been successful in solving many cooperative challenges. However, classic non-hierarchical MARL algorithms still cannot address various complex multi-agent problems that require hierarchical cooperative behaviors. The cooperative knowledge and policies learned in non-hierarchical algorithms are implicit and not interpretable, thereby restricting the integration of existing knowledge. This paper proposes a novel hierarchical MARL model called Hierarchical Cooperation Graph Learning (HCGL) for solving general multi-agent problems. HCGL has three components: a dynamic Extensible Cooperation Graph (ECG) for achieving self-clustering cooperation; a group of graph operators for adjusting the topology of ECG; and an MARL optimizer for training these graph operators. HCGL's key distinction from other MARL models is that the behaviors of agents are guided by the topology of ECG instead of policy neural networks. ECG is a three-layer graph consisting of an agent node layer, a cluster node layer, and a target node layer. To manipulate the ECG topology in response to changing environmental conditions, four graph operators are trained to adjust the edge connections of ECG dynamically. The hierarchical feature of ECG provides a unique approach to merge primitive actions (actions executed by the agents) and cooperative actions (actions executed by the clusters) into a unified action space, allowing us to integrate fundamental cooperative knowledge into an extensible interface. In our experiments, the HCGL model has shown outstanding performance in multi-agent benchmarks with sparse rewards. We also verify that HCGL can easily be transferred to large-scale scenarios with high zero-shot transfer success rates.
In case law, the precedents are the relevant cases that are used to support the decisions made by the judges and the opinions of lawyers towards a given case. This relevance is referred to as the case-to-case reference relation. To efficiently find relevant cases from a large case pool, retrieval tools are widely used by legal practitioners. Existing legal case retrieval models mainly work by comparing the text representations of individual cases. Although they obtain a decent retrieval accuracy, the intrinsic case connectivity relationships among cases have not been well exploited for case encoding, therefore limiting the further improvement of retrieval performance. In a case pool, there are three types of case connectivity relationships: the case reference relationship, the case semantic relationship, and the case legal charge relationship. Due to the inductive manner in the task of legal case retrieval, using case reference as input is not applicable for testing. Thus, in this paper, a CaseLink model based on inductive graph learning is proposed to utilise the intrinsic case connectivity for legal case retrieval, a novel Global Case Graph is incorporated to represent both the case semantic relationship and the case legal charge relationship. A novel contrastive objective with a regularisation on the degree of case nodes is proposed to leverage the information carried by the case reference relationship to optimise the model. Extensive experiments have been conducted on two benchmark datasets, which demonstrate the state-of-the-art performance of CaseLink. The code has been released on https://github.com/yanran-tang/CaseLink.
Under circumstances of heterophily, where nodes with different labels tend to be connected based on semantic meanings, Graph Neural Networks (GNNs) often exhibit suboptimal performance. Current studies on graph heterophily mainly focus on aggregation calibration or neighbor extension and address the heterophily issue by utilizing node features or structural information to improve GNN representations. In this paper, we propose and demonstrate that the valuable semantic information inherent in heterophily can be utilized effectively in graph learning by investigating the distribution of neighbors for each individual node within the graph. The theoretical analysis is carried out to demonstrate the efficacy of the idea in enhancing graph learning. Based on this analysis, we propose HiGNN, an innovative approach that constructs an additional new graph structure, that integrates heterophilous information by leveraging node distribution to enhance connectivity between nodes that share similar semantic characteristics. We conduct empirical assessments on node classification tasks using both homophilous and heterophilous benchmark datasets and compare HiGNN to popular GNN baselines and SoTA methods, confirming the effectiveness in improving graph representations. In addition, by incorporating heterophilous information, we demonstrate a notable enhancement in existing GNN-based approaches, and the homophily degree across real-world datasets, thus affirming the efficacy of our approach.
Examining Drug-Drug Interactions (DDIs) is a pivotal element in the process of drug development. DDIs occur when one drug's properties are affected by the inclusion of other drugs. Detecting favorable DDIs has the potential to pave the way for creating and advancing innovative medications applicable in practical settings. However, existing DDI prediction models continue to face challenges related to generalization in extreme cases, robust feature extraction, and real-life application possibilities. We aim to address these challenges by leveraging the effectiveness of context-aware deep graph learning by introducing a novel framework named CADGL. Based on a customized variational graph autoencoder (VGAE), we capture critical structural and physio-chemical information using two context preprocessors for feature extraction from two different perspectives: local neighborhood and molecular context, in a heterogeneous graphical structure. Our customized VGAE consists of a graph encoder, a latent information encoder, and an MLP decoder. CADGL surpasses other state-of-the-art DDI prediction models, excelling in predicting clinically valuable novel DDIs, supported by rigorous case studies.
Graph representation learning has become a crucial task in machine learning and data mining due to its potential for modeling complex structures such as social networks, chemical compounds, and biological systems. Spiking neural networks (SNNs) have recently emerged as a promising alternative to traditional neural networks for graph learning tasks, benefiting from their ability to efficiently encode and process temporal and spatial information. In this paper, we propose a novel approach that integrates attention mechanisms with SNNs to improve graph representation learning. Specifically, we introduce an attention mechanism for SNN that can selectively focus on important nodes and corresponding features in a graph during the learning process. We evaluate our proposed method on several benchmark datasets and show that it achieves comparable performance compared to existing graph learning techniques.
We propose DyGFormer, a new Transformer-based architecture for dynamic graph learning. DyGFormer is conceptually simple and only needs to learn from nodes' historical first-hop interactions by: (1) a neighbor co-occurrence encoding scheme that explores the correlations of the source node and destination node based on their historical sequences; (2) a patching technique that divides each sequence into multiple patches and feeds them to Transformer, allowing the model to effectively and efficiently benefit from longer histories. We also introduce DyGLib, a unified library with standard training pipelines, extensible coding interfaces, and comprehensive evaluating protocols to promote reproducible, scalable, and credible dynamic graph learning research. By performing exhaustive experiments on thirteen datasets for dynamic link prediction and dynamic node classification tasks, we find that DyGFormer achieves state-of-the-art performance on most of the datasets, demonstrating its effectiveness in capturing nodes' correlations and long-term temporal dependencies. Moreover, some results of baselines are inconsistent with previous reports, which may be caused by their diverse but less rigorous implementations, showing the importance of DyGLib. All the used resources are publicly available at https://github.com/yule-BUAA/DyGLib.
We consider fair network topology inference from nodal observations. Real-world networks often exhibit biased connections based on sensitive nodal attributes. Hence, different subpopulations of nodes may not share or receive information equitably. We thus propose an optimization-based approach to accurately infer networks while discouraging biased edges. To this end, we present bias metrics that measure topological demographic parity to be applied as convex penalties, suitable for most optimization-based graph learning methods. Moreover, we encourage equitable treatment for any number of subpopulations of differing sizes. We validate our method on synthetic and real-world simulations using networks with both biased and unbiased connections.
Graph transformer has been proven as an effective graph learning method for its adoption of attention mechanism that is capable of capturing expressive representations from complex topological and feature information of graphs. Graph transformer conventionally performs dense attention (or global attention) for every pair of nodes to learn node representation vectors, resulting in quadratic computational costs that are unaffordable for large-scale graph data. Therefore, mini-batch training for graph transformers is a promising direction, but limited samples in each mini-batch can not support effective dense attention to encode informative representations. Facing this bottleneck, (1) we start by assigning each node a token list that is sampled by personalized PageRank (PPR) and then apply standard multi-head self-attention only on this list to compute its node representations. This PPR tokenization method decouples model training from complex graph topological information and makes heavy feature engineering offline and independent, such that mini-batch training of graph transformers is possible by loading each node's token list in batches. We further prove this PPR tokenization is viable as a graph convolution network with a fixed polynomial filter and jumping knowledge. However, only using personalized PageRank may limit information carried by a token list, which could not support different graph inductive biases for model training. To this end, (2) we rewire graphs by introducing multiple types of virtual connections through structure- and content-based super nodes that enable PPR tokenization to encode local and global contexts, long-range interaction, and heterophilous information into each node's token list, and then formalize our Virtual Connection Ranking based Graph Transformer (VCR-Graphormer).
We propose SAM-Road, an adaptation of the Segment Anything Model (SAM) for extracting large-scale, vectorized road network graphs from satellite imagery. To predict graph geometry, we formulate it as a dense semantic segmentation task, leveraging the inherent strengths of SAM. The image encoder of SAM is fine-tuned to produce probability masks for roads and intersections, from which the graph vertices are extracted via simple non-maximum suppression. To predict graph topology, we designed a lightweight transformer-based graph neural network, which leverages the SAM image embeddings to estimate the edge existence probabilities between vertices. Our approach directly predicts the graph vertices and edges for large regions without expensive and complex post-processing heuristics, and is capable of building complete road network graphs spanning multiple square kilometers in a matter of seconds. With its simple, straightforward, and minimalist design, SAM-Road achieves comparable accuracy with the state-of-the-art method RNGDet++, while being 40 times faster on the City-scale dataset. We thus demonstrate the power of a foundational vision model when applied to a graph learning task. The code is available at https://github.com/htcr/sam_road.
Traditional machine learning methods heavily rely on the independent and identically distribution assumption, which imposes limitations when the test distribution deviates from the training distribution. To address this crucial issue, out-of-distribution (OOD) generalization, which aims to achieve satisfactory generalization performance when faced with unknown distribution shifts, has made a significant process. However, the OOD method for graph-structured data currently lacks clarity and remains relatively unexplored due to two primary challenges. Firstly, distribution shifts on graphs often occur simultaneously on node attributes and graph topology. Secondly, capturing invariant information amidst diverse distribution shifts proves to be a formidable challenge. To overcome these obstacles, in this paper, we introduce a novel framework, namely Graph Learning Invariant Domain genERation (GLIDER). The goal is to (1) diversify variations across domains by modeling the potential seen or unseen variations of attribute distribution and topological structure and (2) minimize the discrepancy of the variation in a representation space where the target is to predict semantic labels. Extensive experiment results indicate that our model outperforms baseline methods on node-level OOD generalization across domains in distribution shift on node features and topological structures simultaneously.
Graph Neural Networks (GNNs) have shown promising performance in various graph learning tasks, but at the cost of resource-intensive computations. The primary overhead of GNN update stems from graph propagation and weight transformation, both involving operations on graph-scale matrices. Previous studies attempt to reduce the computational budget by leveraging graph-level or network-level sparsification techniques, resulting in downsized graph or weights. In this work, we propose Unifews, which unifies the two operations in an entry-wise manner considering individual matrix elements, and conducts joint edge-weight sparsification to enhance learning efficiency. The entry-wise design of Unifews enables adaptive compression across GNN layers with progressively increased sparsity, and is applicable to a variety of architectural designs with on-the-fly operation simplification. Theoretically, we establish a novel framework to characterize sparsified GNN learning in view of a graph optimization process, and prove that Unifews effectively approximates the learning objective with bounded error and reduced computational load. We conduct extensive experiments to evaluate the performance of our method in diverse settings. Unifews is advantageous in jointly removing more than 90% of edges and weight entries with comparable or better accuracy than baseline models. The sparsification offers remarkable efficiency improvements including 10-20x matrix operation reduction and up to 100x acceleration in graph propagation time for the largest graph at the billion-edge scale.
Spatial-Temporal Graph (STG) data is characterized as dynamic, heterogenous, and non-stationary, leading to the continuous challenge of spatial-temporal graph learning. In the past few years, various GNN-based methods have been proposed to solely focus on mimicking the relationships among node individuals of the STG network, ignoring the significance of modeling the intrinsic features that exist in STG system over time. In contrast, modern Selective State Space Models (SSSMs) present a new approach which treat STG Network as a system, and meticulously explore the STG system's dynamic state evolution across temporal dimension. In this work, we introduce Spatial-Temporal Graph Mamba (STG-Mamba) as the first exploration of leveraging the powerful selective state space models for STG learning by treating STG Network as a system, and employing the Spatial-Temporal Selective State Space Module (ST-S3M) to precisely focus on the selected STG latent features. Furthermore, to strengthen GNN's ability of modeling STG data under the setting of selective state space models, we propose Kalman Filtering Graph Neural Networks (KFGN) for dynamically integrate and upgrade the STG embeddings from different temporal granularities through a learnable Kalman Filtering statistical theory-based approach. Extensive empirical studies are conducted on three benchmark STG forecasting datasets, demonstrating the performance superiority and computational efficiency of STG-Mamba. It not only surpasses existing state-of-the-art methods in terms of STG forecasting performance, but also effectively alleviate the computational bottleneck of large-scale graph networks in reducing the computational cost of FLOPs and test inference time. The implementation code is available at: \url{https://github.com/LincanLi98/STG-Mamba}.
Spatiotemporal learning plays a crucial role in mobile computing techniques to empower smart cites. While existing research has made great efforts to achieve accurate predictions on the overall dataset, they still neglect the significant performance heterogeneity across samples. In this work, we designate the performance heterogeneity as the reason for unfair spatiotemporal learning, which not only degrades the practical functions of models, but also brings serious potential risks to real-world urban applications. To fix this gap, we propose a model-independent Fairness-aware framework for SpatioTemporal Graph learning (FairSTG), which inherits the idea of exploiting advantages of well-learned samples to challenging ones with collaborative mix-up. Specifically, FairSTG consists of a spatiotemporal feature extractor for model initialization, a collaborative representation enhancement for knowledge transfer between well-learned samples and challenging ones, and fairness objectives for immediately suppressing sample-level performance heterogeneity. Experiments on four spatiotemporal datasets demonstrate that our FairSTG significantly improves the fairness quality while maintaining comparable forecasting accuracy. Case studies show FairSTG can counter both spatial and temporal performance heterogeneity by our sample-level retrieval and compensation, and our work can potentially alleviate the risks on spatiotemporal resource allocation for underrepresented urban regions.
Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention. This is notable in the field of chemoinformatics, where learning from graph representations plays a pivotal role. An important application within this domain involves the identification of cancerous cells across diverse molecular structures. We propose an HDC-based model that demonstrates comparable Area Under the Curve results when compared to state-of-the-art models like Graph Neural Networks (GNNs) or the Weisfieler-Lehman graph kernel (WL). Moreover, it outperforms previously proposed hyperdimensional computing graph learning methods. Furthermore, it achieves noteworthy speed enhancements, boasting a 40x acceleration in the training phase and a 15x improvement in inference time compared to GNN and WL models. This not only underscores the efficacy of the HDC-based method, but also highlights its potential for expedited and resource-efficient graph learning.
Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.
This paper studies the problem of distribution shifts on non-homophilous graphs Mosting existing graph neural network methods rely on the homophilous assumption that nodes from the same class are more likely to be linked. However, such assumptions of homophily do not always hold in real-world graphs, which leads to more complex distribution shifts unaccounted for in previous methods. The distribution shifts of neighborhood patterns are much more diverse on non-homophilous graphs. We propose a novel Invariant Neighborhood Pattern Learning (INPL) to alleviate the distribution shifts problem on non-homophilous graphs. Specifically, we propose the Adaptive Neighborhood Propagation (ANP) module to capture the adaptive neighborhood information, which could alleviate the neighborhood pattern distribution shifts problem on non-homophilous graphs. We propose Invariant Non-Homophilous Graph Learning (INHGL) module to constrain the ANP and learn invariant graph representation on non-homophilous graphs. Extensive experimental results on real-world non-homophilous graphs show that INPL could achieve state-of-the-art performance for learning on large non-homophilous graphs.
Message passing mechanism contributes to the success of GNNs in various applications, but also brings the oversquashing problem. Recent works combat oversquashing by improving the graph spectrums with rewiring techniques, disrupting the structural bias in graphs, and having limited improvement on oversquashing in terms of oversquashing measure. Motivated by unitary RNN, we propose Graph Unitary Message Passing (GUMP) to alleviate oversquashing in GNNs by applying unitary adjacency matrix for message passing. To design GUMP, a transformation is first proposed to make general graphs have unitary adjacency matrix and keep its structural bias. Then, unitary adjacency matrix is obtained with a unitary projection algorithm, which is implemented by utilizing the intrinsic structure of unitary adjacency matrix and allows GUMP to be permutation-equivariant. Experimental results show the effectiveness of GUMP in improving the performance on various graph learning tasks.