Graph neural networks (GNNs) have limited expressive power, failing to represent many graph classes correctly. While more expressive graph representation learning (GRL) alternatives can distinguish some of these classes, they are significantly harder to implement, may not scale well, and have not been shown to outperform well-tuned GNNs in real-world tasks. Thus, devising simple, scalable, and expressive GRL architectures that also achieve real-world improvements remains an open challenge. In this work, we show the extent to which graph reconstruction -- reconstructing a graph from its subgraphs -- can mitigate the theoretical and practical problems currently faced by GRL architectures. First, we leverage graph reconstruction to build two new classes of expressive graph representations. Secondly, we show how graph reconstruction boosts the expressive power of any GNN architecture while being a (provably) powerful inductive bias for invariances to vertex removals. Empirically, we show how reconstruction can boost GNN's expressive power -- while maintaining its invariance to permutations of the vertices -- by solving seven graph property tasks not solvable by the original GNN. Further, we demonstrate how it boosts state-of-the-art GNN's performance across nine real-world benchmark datasets.
KAIST（韩国科学技术院）；LG AI Research（LG人工智能研究院）；University of Illinois Chicago（伊利诺伊大学芝加哥分校）
We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale…
IBM Research（IBM研究院）；EPFL（洛桑联邦理工学院）；ETH（苏黎世联邦理工学院）
The ability of a graph neural network (GNN) to leverage both the graph topology and graph labels is fundamental to building discriminative node and graph embeddings. Building on previous work, we theoretically show that edGNN, our model for directed labeled graphs, is as powerful as the Weisfeiler-Lehman algorithm for graph isomorphism. Our experiments support our theoretical findings, confirming that graph neural networks can be used effectively for inference problems on directed graphs with both node and edge labels. Code available at https://github.com/guillaumejaume/edGNN.
Technical University of Munich（慕尼黑工业大学）；Niels Bohr Institute, University of Copenhagen（哥本哈根大学尼尔斯·玻尔研究所）
GraphNeT is an open-source python framework aimed at providing high quality, user friendly, end-to-end functionality to perform reconstruction tasks at neutrino telescopes using graph neural networks (GNNs). GraphNeT makes it fast and easy to train complex models that can provide event reconstruction with state-of-the-art performance, for arbitrary detector configurations, with inference times that are orders of magnitude faster than traditional reconstruction techniques. GNNs from GraphNeT are flexible enough to be applied to data from all neutrino telescopes, including future projects such a…
The Pennsylvania State University（宾夕法尼亚州立大学）；Yale University（耶鲁大学）；The Hong Kong University of Science Technology（香港科技大学）
Graph Neural Networks (GNNs), which aggregate features from neighbors, are widely used for graph-structured data processing due to their powerful representation learning capabilities. It is generally believed that GNNs can implicitly remove the non-predictive noises. However, the analysis of implicit denoising effect in graph neural networks remains open. In this work, we conduct a comprehensive theoretical study and analyze when and why the implicit denoising happens in GNNs. Specifically, we study the convergence properties of noise matrix. Our theoretical analysis suggests that the implicit…
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical f…
Manchester Metropolitan University（曼彻斯特城市大学）；CERN（欧洲核子研究组织）；Florida State University（佛罗里达州立大学）；Massachusetts Institute of Technology（麻省理工学院）；Staffordshire University（斯塔福德郡大学）
We present an end-to-end reconstruction algorithm to build particle candidates from detector hits in next-generation granular calorimeters similar to that foreseen for the high-luminosity upgrade of the CMS detector. The algorithm exploits a distance-weighted graph neural network, trained with object condensation, a graph segmentation technique. Through a single-shot approach, the reconstruction task is paired with energy regression. We describe the reconstruction performance in terms of efficiency as well as in terms of energy resolution. In addition, we show the jet reconstruction performanc…
University of Virginia（弗吉尼亚大学）；Emory University（埃默里大学）；Purdue University（普渡大学）
Graph neural networks (GNNs) have drawn significant research attention recently, mostly under the setting of semi-supervised learning. When task-agnostic representations are preferred or supervision is simply unavailable, the auto-encoder framework comes in handy with a natural graph reconstruction objective for unsupervised GNN training. However, existing graph auto-encoders are designed to reconstruct the direct links, so GNNs trained in this way are only optimized towards proximity-oriented graph mining tasks, and will fall short when the topological structures matter. In this work, we revi…
University of California, Los Angeles（加利福尼亚大学洛杉矶分校）；Zhejiang University（浙江大学）
Graph Neural Nets (GNNs) have received increasing attentions, partially due to their superior performance in many node and graph classification tasks. However, there is a lack of understanding on what they are learning and how sophisticated the learned graph functions are. In this work, we propose a dissection of GNNs on graph classification into two parts: 1) the graph filtering, where graph-based neighbor aggregations are performed, and 2) the set function, where a set of hidden node features are composed for prediction. To study the importance of both parts, we propose to linearize them sep…
Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently temporal. However, many of the machine learning models designed to capture knowledge about the structure of these graphs ignore this rich temporal information when creating representations of the graph. This results in models which do not perform well when used to make predictions about the future state of the graph -- especially when the delta between time stamps …
Message-passing has proved to be an effective way to design graph neural networks, as it is able to leverage both permutation equivariance and an inductive bias towards learning local structures in order to achieve good generalization. However, current message-passing architectures have a limited representation power and fail to learn basic topological properties of graphs. We address this problem and propose a powerful and equivariant message-passing framework based on two ideas: first, we propagate a one-hot encoding of the nodes, in addition to the features, in order to learn a local contex…
Scalable Multi-Task Learning for Particle Collision Event Reconstruction with Heterogeneous Graph Neural Networks
Laboratory for Nuclear Science. Massachusetts Institute of Technology (MIT)（麻省理工学院核科学实验室）；Experimental Physics Department, European Organization for Nuclear Research (CERN)（欧洲核子研究中心（CERN）实验物理部门）
Imperial College London（帝国理工学院）；Royal Brompton Hospital（皇家布朗普顿医院）
Magnetic resonance imaging (MRI) is a widely used non-radiative and non-invasive method for clinical interrogation of organ structures and metabolism, with an inherently long scanning time. Methods by k-space undersampling and deep learning based reconstruction have been popularised to accelerate the scanning process. This work focuses on investigating how powerful transformers are for fast MRI by exploiting and comparing different novel network architectures. In particular, a generative adversarial network (GAN) based Swin transformer (ST-GAN) was introduced for the fast MRI reconstruction. T…
Knowledge graphs contain rich knowledge about various entities and the relational information among them, while temporal knowledge graphs (TKGs) describe and model the interactions of the entities over time. In this context, automatic temporal knowledge graph completion (TKGC) has gained great interest. Recent TKGC methods integrate advanced deep learning techniques, e.g., Transformers, and achieve superior model performance. However, this also introduces a large number of excessive parameters, which brings a heavier burden for parameter optimization. In this paper, we propose a simple but pow…
Air pollution monitoring platforms play a very important role in preventing and mitigating the effects of pollution. Recent advances in the field of graph signal processing have made it possible to describe and analyze air pollution monitoring networks using graphs. One of the main applications is the reconstruction of the measured signal in a graph using a subset of sensors. Reconstructing the signal using information from sensor neighbors can help improve the quality of network data, examples are filling in missing data with correlated neighboring nodes, or correcting a drifting sensor with …
Texas Tech University（德克萨斯理工大学）；Xavier University of Louisiana（泽维尔大学路易斯安那分校）；The Ohio State University（俄亥俄州立大学）
In this paper, we measure the privacy leakage via studying whether graph representations can be inverted to recover the graph used to generate them via graph reconstruction attack (GRA). We propose a GRA that recovers a graph's adjacency matrix from the representations via a graph decoder that minimizes the reconstruction loss between the partial graph and the reconstructed graph. We study three types of representations that are trained on the graph, i.e., representations output from graph convolutional network (GCN), graph attention network (GAT), and our proposed simplicial neural network (S…
Technical University of Munich（慕尼黑工业大学）；Facebook Reality Labs（Facebook现实实验室）
We introduce Neural Deformation Graphs for globally-consistent deformation tracking and 3D reconstruction of non-rigid objects. Specifically, we implicitly model a deformation graph via a deep neural network. This neural deformation graph does not rely on any object-specific structure and, thus, can be applied to general non-rigid deformation tracking. Our method globally optimizes this neural graph on a given sequence of depth camera observations of a non-rigidly moving object. Based on explicit viewpoint consistency as well as inter-frame graph and surface consistency constraints, the underl…
University of Notre Dame（圣母大学）；Brandeis University（布兰迪斯大学）
Among different existing graph self-supervised learning strategies, graph contrastive learning (GCL) has been one of the most prevalent approaches to this problem. Despite the remarkable performance those GCL methods have achieved, existing GCL methods that heavily depend on various manually designed augmentation techniques still struggle to alleviate the feature suppression issue without risking losing task-relevant information. Consequently, the learned representation is either brittle or unilluminating. In light of this, we introduce the Graph Contrastive Learning with Cross-View Reconstruc…
Queen Mary University of London（伦敦玛丽女王大学）；Barts Health NHS Trust（巴特国民保健信托基金会）
X-ray coronary angiography (XCA) is used to assess coronary artery disease and provides valuable information on lesion morphology and severity. However, XCA images are 2D and therefore limit visualisation of the vessel. 3D reconstruction of coronary vessels is possible using multiple views, however lumen border detection in current software is performed manually resulting in limited reproducibility and slow processing time. In this study we propose 3DAngioNet, a novel deep learning (DL) system that enables rapid 3D vessel mesh reconstruction using 2D XCA images from two views. Our approach lea…
