Graph Neural Networks (GNNs) with learnable vertex embeddings enable models to infer rich, task-specific representations even when vertex features are sparse, noisy, or missing. In large-scale multi-GPU training, dynamically updated embeddings, often orders of magnitude larger than model parameters, severely degrade training efficiency. Specifically, loading remote embeddings and synchronizing their gradients collectively account for over 90% of per-iteration time. Traditional caching and parallelism approaches, designed for static embeddings or model parameters alone, are ineffective at mitigating this “data wall” of embedding-related transfers. To address this, we begin with a detailed analysis of vertex access patterns over training iterations and find that infrequently sampled vertices, despite incurring the majority of embedding-loading latency, undergo very few updates, making their embeddings ideal candidates for staleness reuse. Driven by this, we propose GLPilot, a novel system that mitigates embedding-related bottlenecks. GLPilot introduces a staleness-bounded embedding buffering mechanism to reduce remote fetches and a local gradient aggregation technique to minimize redundant communications during synchronization. Additionally, GLPilot utilizes an on-GPU cache for keeping mostly updated embeddings to alleviate CPU-GPU data transfer bottlenecks. Our evaluations on a 32-GPU cluster using two popular GNN models, three datasets and two optimizers demonstrate that GLPilot consistently achieves 1.28–1.93× per-epoch training speedups, in comparison with two strong baselines such as DGL and P3, while maintaining comparable model accuracy.

Knowledge graph completion (KGC) aims to alleviate the inherent incompleteness of knowledge graphs (KGs), a crucial task for numerous applications such as recommendation systems and drug repurposing. The success of knowledge graph embedding (KGE) models provokes the question about the explainability: ``\textit{Which the patterns of the input KG are most determinant to the prediction}?'' Particularly, path-based explainers prevail in existing methods because of their strong capability for human understanding. In this paper, based on the observation that a fact is usually determined by the synergy of multiple reasoning chains, we propose a novel explainable framework, dubbed KGExplainer, to explore synergistic pathways. KGExplainer is a model-agnostic approach that employs a perturbation-based greedy search algorithm to identify the most crucial synergistic paths as explanations within the local structure of target predictions. To evaluate the quality of these explanations, KGExplainer distills an evaluator from the target KGE model, allowing for the examination of their fidelity. We experimentally demonstrate that the distilled evaluator has comparable predictive performance to the target KGE. Experimental results on benchmark datasets demonstrate the effectiveness of KGExplainer, achieving a human evaluation accuracy of 83.3\% and showing promising improvements in explainability. Code is available at \url{https://github.com/xiaomingaaa/KGExplainer}

Recent years have witnessed significant advancements in graph machine learning (GML), with its applications spanning numerous domains. However, the focus of GML has predominantly been on developing powerful models, often overlooking a crucial initial step: constructing suitable graphs from common data formats, such as tabular data. This construction process is fundamental to applying graph-based models, yet it remains largely understudied and lacks formalization. Our research aims to address this gap by formalizing the graph construction problem and proposing an effective solution. We identify two critical challenges to achieve this goal: 1. The absence of dedicated datasets to formalize and evaluate the effectiveness of graph construction methods, and 2. Existing automatic construction methods can only be applied to some specific cases, while tedious human engineering is required to generate high-quality graphs. To tackle these challenges, we present a two-fold contribution. First, we introduce a set of datasets to formalize and evaluate graph construction methods. Second, we propose an LLM-based solution, AutoG, automatically generating high-quality graph schemas without human intervention. The experimental results demonstrate that the quality of constructed graphs is critical to downstream task performance, and AutoG can generate high-quality graphs that rival those produced by human experts. Our code can be accessible from https://github.com/amazon-science/Automatic-Table-to-Graph-Generation.

Can integrating spectral and curvature signals unlock new potential in graph representation learning? Non-Euclidean geometries, particularly Riemannian manifolds such as hyperbolic (negative curvature) and spherical (positive curvature), offer powerful inductive biases for embedding complex graph structures like scale-free, hierarchical, and cyclic patterns. Meanwhile, spectral filtering excels at processing signal variations across graphs, making it effective in homophilic and heterophilic settings. Leveraging both can significantly enhance the learned representations. To this end, we propose Spectro-Riemannian Graph Neural Networks (CUSP) - the first graph representation learning paradigm that unifies both CUrvature (geometric) and SPectral insights. CUSP is a mixed-curvature spectral GNN that learns spectral filters to optimize node embeddings in products of constant curvature manifolds (hyperbolic, spherical, and Euclidean). Specifically, CUSP introduces three novel components: (a) Cusp Laplacian, an extension of the traditional graph Laplacian based on Ollivier-Ricci curvature, designed to capture the curvature signals better; (b) Cusp Filtering, which employs multiple Riemannian graph filters to obtain cues from various bands in the eigenspectrum; and (c) Cusp Pooling, a hierarchical attention mechanism combined with a curvature-based positional encoding to assess the relative importance of differently curved substructures in our graph. Empirical evaluation across eight homophilic and heterophilic datasets demonstrates the superiority of CUSP in node classification and link prediction tasks, with a gain of up to 5.3\% over state-of-the-art models.

There are several strategies to parallelize graph neural network (GNN) training over multiple GPUs. We observe that there is no consistent winner (i.e., with the shortest running time), and the optimal strategy depends on the graph dataset, GNN model, training algorithm, and hardware configurations. As such, we design the APT system to automatically select efficient parallelization strategies for GNN training tasks. To this end, we analyze the trade-offs of the strategies and design simple yet effective cost models to compare their execution time and facilitate strategy selection. Moreover, we also propose a general abstraction of the strategies, which allows to implement a unified execution engine that can be configured to run different strategies. Our experiments show that APT usually chooses the optimal or a close to optimal strategy, and the training time can be reduced by over 2x compared with always using a single strategy. APT is open-source at https://github.com/kaihaoma/APT.

Relational graph neural networks (RGNNs) are graph neural networks with dedicated structures for modeling the different types of nodes and edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges: inherent memory-intensive computation patterns, the gap between the programming interface and kernel APIs, and heavy programming effort required to optimize kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Hector, a novel two-level intermediate representation and its code generator framework that (a) captures the key properties of RGNN models, and opportunities to reduce memory accesses in inter-operator scheduling and materialization, (b) generates code with flexible data access schemes to eliminate redundant data copies, and (c) decouples model semantics, data layout, and operators-specific optimizations from each other to reduce programming effort. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Hector achieves up to 9.9× speed-up in inference and 43.7× speed-up in training compared with the state-of-the-art public systems on select models, RGCN, RGAT and HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). In addition, Hector does not trigger any out-of-memory (OOM) exception in these tests. We also propose linear operator reordering and compact materialization to further accelerate the system by up to 3.8×. As an indicator of the reduction of programming effort, Hector takes in 51 lines of code expressing the three models and generates a total of 8K lines of CUDA and C++ code. Through profiling, we found that higher memory efficiency allows Hector to accommodate larger input and therefore attain higher throughput in forward propagation, while backward propagation is bound by latency introduced by atomic updates and outer products.

Given a node-attributed graph, and a graph task (link prediction or node classification), can we tell if a graph neural network (GNN) will perform well? More specifically, do the graph structure and the node features carry enough usable information for the task? Our goals are (1) to develop a fast tool to measure how much information is in the graph structure and in the node features, and (2) to exploit the information to solve the task, if there is enough. We propose NetInfoF, a framework including NetInfoF_Probe and NetInfoF_Act, for the measurement and the exploitation of network usable information (NUI), respectively. Given a graph data, NetInfoF_Probe measures NUI without any model training, and NetInfoF_Act solves link prediction and node classification, while two modules share the same backbone. In summary, NetInfoF has following notable advantages: (a) General, handling both link prediction and node classification; (b) Principled, with theoretical guarantee and closed-form solution; (c) Effective, thanks to the proposed adjustment to node similarity; (d) Scalable, scaling linearly with the input size. In our carefully designed synthetic datasets, NetInfoF correctly identifies the ground truth of NUI and is the only method being robust to all graph scenarios. Applied on real-world datasets, NetInfoF wins in 11 out of 12 times on link prediction compared to general GNN baselines.

Graph machine learning (GML) is effective in many business applications. However, making GML easy to use and applicable to industry applications with massive datasets remain challenging. We developed GraphStorm, which provides an end-to-end solution for scalable graph construction, graph model training and inference. GraphStorm has the following desirable properties: (a) Easy to use: it can perform graph construction and model training and inference with just a single command; (b) Expert-friendly: GraphStorm contains many advanced GML modeling techniques to handle complex graph data and improve model performance; (c) Scalable: every component in GraphStorm can operate on graphs with billions of nodes and can scale model training and inference to different hardware without changing any code. GraphStorm has been used and deployed for over a dozen billion-scale industry applications after its release in May 2023. It is open-sourced in Github: https://github.com/awslabs/graphstorm.

How can we enhance the node features acquired from Pretrained Models (PMs) to better suit downstream graph learning tasks? Graph Neural Networks (GNNs) have become the state-of-the-art approach for many high-impact, real-world graph applications. For feature-rich graphs, a prevalent practice involves directly utilizing a PM to generate features. Nevertheless, this practice is suboptimal as the node features extracted from PMs are graph-agnostic and prevent GNNs from fully utilizing the potential correlations between the graph structure and node features, leading to a decline in GNN performance. In this work, we seek to improve the node features obtained from a PM for graph tasks and introduce TouchUp-G, a "Detect & Correct" approach for refining node features extracted from PMs. TouchUp-G detects the alignment using a novel feature homophily metric and corrects the misalignment through a simple touchup on the PM. It is (a) General: applicable to any downstream graph task; (b) Multi-modal: able to improve raw features of any modality; (c) Principled: it is closely related to a novel metric, feature homophily, which we propose to quantify the alignment between the graph structure and node features; (d) Effective: achieving state-of-the-art results on four real-world datasets spanning different tasks and modalities.

While Graph Neural Networks (GNNs) are remarkably successful in a variety of high-impact applications, we demonstrate that, in link prediction, the common practices of including the edges being predicted in the graph at training and/or test have outsized impact on the performance of low-degree nodes. We theoretically and empirically investigate how these practices impact node-level performance across different degrees. Specifically, we explore three issues that arise: (I1) overfitting; (I2) distribution shift; and (I3) implicit test leakage. The former two issues lead to poor generalizability to the test data, while the latter leads to overestimation of the model's performance and directly impacts the deployment of GNNs. To address these issues in a systematic way, we introduce an effective and efficient GNN training framework, SpotTarget, which leverages our insight on low-degree nodes: (1) at training time, it excludes a (training) edge to be predicted if it is incident to at least one low-degree node; and (2) at test time, it excludes all test edges to be predicted (thus, mimicking real scenarios of using GNNs, where the test data is not included in the graph). SpotTarget helps researchers and practitioners adhere to best practices for learning from graph data, which are frequently overlooked even by the most widely-used frameworks. Our experiments on various real-world datasets show that SpotTarget makes GNNs up to 15× more accurate in sparse graphs, and significantly improves their performance for low-degree nodes in dense graphs.

A key performance bottleneck when training graph neural network (GNN) models on large, real-world graphs is loading node features onto a GPU. Due to limited GPU memory, expensive data movement is necessary to facilitate the storage of these features on alternative devices with slower access (e.g. CPU memory). Moreover, the irregularity of graph structures contributes to poor data locality which further exacerbates the problem. Consequently, existing frameworks capable of efficiently training large GNN models usually incur a significant accuracy degradation because of the currently-available shortcuts involved. To address these limitations, we instead propose FreshGNN, a general-purpose GNN mini-batch training framework that leverages a historical cache for storing and reusing GNN node embeddings instead of re-computing them through fetching raw features at every iteration. Critical to its success, the corresponding cache policy is designed, using a combination of gradient-based and staleness criteria, to selectively screen those embeddings which are relatively stable and can be cached, from those that need to be re-computed to reduce estimation errors and subsequent downstream accuracy loss. When paired with complementary system enhancements to support this selective historical cache, FreshGNN is able to accelerate the training speed on large graph datasets such as ogbn-papers100M and MAG240M by 3.4× up to 20.5× and reduce the memory access by 59%, with less than 1% influence on test accuracy.

Graph Neural Networks (GNNs) have displayed considerable promise in graph representation learning across various applications. The core learning process requires the initialization of model weight matrices within each GNN layer, which is typically accomplished via classic initialization methods such as Xavier initialization. However, these methods were originally motivated to stabilize the variance of hidden embeddings and gradients across layers of Feedforward Neural Networks (FNNs) and Convolutional Neural Networks (CNNs) to avoid vanishing gradients and maintain steady information flow. In contrast, within the GNN context classical initializations disregard the impact of the input graph structure and message passing on variance. In this paper, we analyze the variance of forward and backward propagation across GNN layers and show that the variance instability of GNN initializations comes from the combined effect of the activation function, hidden dimension, graph structure and message passing. To better account for these influence factors, we propose a new initialization method for Variance Instability Reduction within GNN Optimization (Virgo), which naturally tends to equate forward and backward variances across successive layers. We conduct comprehensive experiments on 15 datasets to show that Virgo can lead to superior model performance and more stable variance at initialization on node classification, link prediction and graph classification tasks.

Graph neural networks (GNNs) have shown high potential for a variety of real-world, challenging applications, but one of the major obstacles in GNN research is the lack of large-scale flexible datasets. Most existing public datasets for GNNs are relatively small, which limits the ability of GNNs to generalize to unseen data. The few existing large-scale graph datasets provide very limited labeled data. This makes it difficult to determine if the GNN model's low accuracy for unseen data is inherently due to insufficient training data or if the model failed to generalize. Additionally, datasets used to train GNNs need to offer flexibility to enable a thorough study of the impact of various factors while training GNN models.

Model pre-training on large text corpora has been demonstrated effective for various downstream applications in the NLP domain. In the graph mining domain, a similar analogy can be drawn for pre-training graph models on large graphs in the hope of benefiting downstream graph applications, which has also been explored by several recent studies. However, no existing study has ever investigated the pre-training of text plus graph models on large heterogeneous graphs with abundant textual information (a.k.a. large graph corpora) and then fine-tuning the model on different related downstream applications with different graph schemas. To address this problem, we propose a framework of graph-aware language model pre-training (GaLM) on a large graph corpus, which incorporates large language models and graph neural networks, and a variety of fine-tuning methods on downstream applications. We conduct extensive experiments on Amazon's real internal datasets and large public datasets. Comprehensive empirical results and in-depth analysis demonstrate the effectiveness of our proposed methods along with lessons learned.

Applying Graph Neural Networks (GNNs) to real-world problems is challenging for machine learning (ML) practitioners due to two major obstacles. The first hurdle is the high barrier to learn programming GNNs from scratch. The second challenge lies in overcoming engineering difficulties when scaling GNN models for large graphs at an industry-level. To address these challenges, GraphStorm, an open-source framework, offers a solution by providing an easy-to-use user interface and an end-to-end GNN training/inference pipeline that seamlessly handles extremely large graphs in a distributed manner This tutorial aims to provide participants with a comprehensive understanding of GraphStorm, including its design principles, target users, and use cases, through presentations. The hands-on sections will enable attendees to walk through four practical GraphStorm use cases that can assist them in leveraging GNNs to address real-world business problems.

Jointly utilizing multiple GPUs to train graph neural networks (GNNs) is crucial for handling large graphs and achieving high efficiency. However, we find that existing systems suffer from high communication costs and low GPU utilization due to improper data layout and training procedures. Thus, we propose a system dubbed Distributed Sampling and Pipelining (DSP) for multi-GPU GNN training. DSP adopts a tailored data layout to utilize the fast NVLink connections among the GPUs, which stores the graph topology and popular node features in GPU memory. For efficient graph sampling with multiple GPUs, we introduce a collective sampling primitive (CSP), which pushes the sampling tasks to data to reduce communication. We also design a producer-consumer-based pipeline, which allows tasks from different mini-batches to run congruently to improve GPU utilization. We compare DSP with state-of-the-art GNN training frameworks, and the results show that DSP consistently outperforms the baselines under different datasets, GNN models and GPU counts. The speedup of DSP can be up to 26x and is over 2x in most cases.

Memory-based Temporal Graph Neural Networks are powerful tools in dynamic graph representation learning and have demonstrated superior performance in many real-world applications. However, their node memory favors smaller batch sizes to capture more dependencies in graph events and needs to be maintained synchronously across all trainers. As a result, existing frameworks suffer from accuracy loss when scaling to multiple GPUs. Even worse, the tremendous overhead of synchronizing the node memory makes it impractical to deploy the solution in GPU clusters. In this work, we propose DistTGL --- an efficient and scalable solution to train memory-based TGNNs on distributed GPU clusters. DistTGL has three improvements over existing solutions: an enhanced TGNN model, a novel training algorithm, and an optimized system. In experiments, DistTGL achieves near-linear convergence speedup, outperforming the state-of-the-art single-machine method by 14.5% in accuracy and 10.17× in training throughput.

Transparency and accountability have become major concerns for black-box machine learning (ML) models. Proper explanations for the model behavior increase model transparency and help researchers develop more accountable models. Graph neural networks (GNN) have recently shown superior performance in many graph ML problems than traditional methods, and explaining them has attracted increased interest. However, GNN explanation for link prediction (LP) is lacking in the literature. LP is an essential GNN task and corresponds to web applications like recommendation and sponsored search on web. Given existing GNN explanation methods only address node/graph-level tasks, we propose Path-based GNN Explanation for heterogeneous Link prediction (PaGE-Link) that generates explanations with connection interpretability, enjoys model scalability, and handles graph heterogeneity. Qualitatively, PaGE-Link can generate explanations as paths connecting a node pair, which naturally captures connections between the two nodes and easily transfer to human-interpretable explanations. Quantitatively, explanations generated by PaGE-Link improve AUC for recommendation on citation and user-item graphs by 9 - 35% and are chosen as better by 78.79% of responses in human evaluation.

Graph Neural Networks (GNNs) have shown success in learning from graph-structured data, with applications to fraud detection, recommendation, and knowledge graph reasoning. However, training GNN efficiently is challenging because: 1) GPU memory capacity is limited and can be insufficient for large datasets, and 2) the graph-based data structure causes irregular data access patterns. In this work, we provide a method to statistically analyze and identify more frequently accessed data ahead of GNN training. Our data tiering method not only utilizes the structure of input graph, but also an insight gained from actual GNN training process to achieve a higher prediction result. With our data tiering method, we additionally provide a new data placement and access strategy to further minimize the CPU-GPU communication overhead. We also take into account of multi-GPU GNN training as well and we demonstrate the effectiveness of our strategy in a multi-GPU system. The evaluation results show that our work reduces CPU-GPU traffic by 87-95% and improves the training speed of GNN over the existing solutions by 1.6-2.1x on graphs with hundreds of millions of nodes and billions of edges.

Graph neural networks (GNN) have shown great success in learn- ing from graph-structured data. They are widely used in various applications, such as recommendation, fraud detection, and search. In these domains, the graphs are typically large and heterogeneous, containing many millions or billions of vertices and edges of different types. To tackle this challenge, we develop DistDGLv2, a system that extends DistDGL for training GNNs on massive heterogeneous graphs in a mini-batch fashion, using distributed hybrid CPU/GPU training. DistDGLv2 places graph data in distributed CPU memory and performs mini-batch computation in GPUs. For ease of use, DistDGLv2 adopts API compatible with Deep Graph Library (DGL)'s mini-batch training and heterogeneous graph API, which enables distributed training with almost no code modification. To ensure model accuracy, DistDGLv2 follows a synchronous training approach and allows ego-networks forming mini-batches to include non-local vertices. To ensure data locality and load balancing, DistDGLv2 partitions heterogeneous graphs by using a multi-level partitioning algorithm with min-edge cut and multiple balancing constraints. DistDGLv2 deploys an asynchronous mini- batch generation pipeline that makes computation and data access asynchronous to fully utilize all hardware (CPU, GPU, network, PCIe). We demonstrate DistDGLv2 on various GNN workloads. Our results show that DistDGLv2 achieves 2 - 3x speedup over DistDGL and 18× speedup over Euler. It takes only 5 - 10 seconds to complete an epoch on graphs with hundreds of millions of vertices on a cluster with 64 GPUs.

Many real world graphs contain time domain information. Temporal Graph Neural Networks capture temporal information as well as structural and contextual information in the generated dynamic node embeddings. Researchers have shown that these embeddings achieve state-of-the-art performance in many different tasks. In this work, we propose TGL, a unified framework for large-scale offline Temporal Graph Neural Network training where users can compose various Temporal Graph Neural Networks with simple configuration files. TGL comprises five main components, a temporal sampler, a mailbox, a node memory module, a memory updater, and a message passing engine. We design a Temporal-CSR data structure and a parallel sampler to efficiently sample temporal neighbors to form training mini-batches. We propose a novel random chunk scheduling technique that mitigates the problem of obsolete node memory when training with a large batch size. To address the limitations of current TGNNs only being evaluated on small-scale datasets, we introduce two large-scale real-world datasets with 0.2 and 1.3 billion temporal edges. We evaluate the performance of TGL on four small-scale datasets with a single GPU and the two large datasets with multiple GPUs for both link prediction and node classification tasks. We compare TGL with the open-sourced code of five methods and show that TGL achieves similar or better accuracy with an average of 13X speedup. Our temporal parallel sampler achieves an average of 173X speedup on a multi-core CPU compared with the baselines. On a 4-GPU machine, TGL can train one epoch of more than one billion temporal edges within 1-10 hours. To the best of our knowledge, this is the first work that proposes a general framework for large-scale Temporal Graph Neural Networks training on multiple GPUs.

Learning from graph and relational data plays a major role in many applications including social network analysis, marketing, e-commerce, information retrieval, knowledge modeling, medical and biological sciences, engineering, and others. Recently, Graph Neural Networks (GNNs) have emerged as a promising new learning framework capable of bringing the power of deep representation learning to graph and relational data. This ever-growing body of research has shown that GNNs achieve state-of-the-art performance for problems such as link prediction, fraud detection, target-ligand binding activity prediction, knowledge-graph completion, and product recommendations. In practice, many of the real-world graphs are very large. It is urgent to have scalable solutions to train GNN on large graphs efficiently.

Knowledge graphs have emerged as a key abstraction for organizing information in diverse domains and their embeddings are increasingly used to harness their information in various information retrieval and machine learning tasks. However, the ever growing size of knowledge graphs requires computationally efficient algorithms capable of scaling to graphs with millions of nodes and billions of edges. This paper presents DGL-KE, an open-source package to efficiently compute knowledge graph embeddings. DGL-KE introduces various novel optimizations that accelerate training on knowledge graphs with millions of nodes and billions of edges using multi-processing, multi-GPU, and distributed parallelism. These optimizations are designed to increase data locality, reduce communication overhead, overlap computations with memory accesses, and achieve high operation efficiency. Experiments on knowledge graphs consisting of over 86M nodes and 338M edges show that DGL-KE can compute embeddings in 100 minutes on an EC2 instance with 8 GPUs and 30 minutes on an EC2 cluster with 4 machines with 48 cores/machine. These results represent a 2× ~ 5× speedup over the best competing approaches. DGL-KE is available on https://github.com/awslabs/dgl-ke.