To bridge the gaps between topology-aware Graph Neural Networks (GNNs) and inference-efficient Multi-Layer Perceptron (MLPs), GLNN proposes to distill knowledge from a well-trained teacher GNN into a student MLP. Despite their great progress, comparatively little work has been done to explore the reliability of different knowledge points (nodes) in GNNs, especially their roles played during distillation. In this paper, we first quantify the knowledge reliability in GNN by measuring the invariance of their information entropy to noise perturbations, from which we observe that different knowledge points (1) show different distillation speeds (temporally); (2) are differentially distributed in the graph (spatially). To achieve reliable distillation, we propose an effective approach, namely Knowledge-inspired Reliable Distillation (KRD), that models the probability of each node being an informative and reliable knowledge point, based on which we sample a set of additional reliable knowledge points as supervision for training student MLPs. Extensive experiments show that KRD improves over the vanilla MLPs by 12.62% and outperforms its corresponding teacher GNNs by 2.16% averaged over 7 datasets and 3 GNN architectures.
University of Notre Dame（圣母大学）；Brandeis University（布兰迪斯大学）
While Graph Neural Networks (GNNs) have demonstrated their efficacy in dealing with non-Euclidean structural data, they are difficult to be deployed in real applications due to the scalability constraint imposed by multi-hop data dependency. Existing methods attempt to address this scalability issue by training multi-layer perceptrons (MLPs) exclusively on node content features using labels derived from trained GNNs. Even though the performance of MLPs can be significantly improved, two issues prevent MLPs from outperforming GNNs and being used in practice: the ignorance of graph structural in…
University of Illinois Chicago（伊利诺伊大学芝加哥分校）；Amazon Web Services（亚马逊云科技）；Carnegie Mellon University（卡内基梅隆大学）
Graph Neural Networks (GNNs) are currently dominating in modeling graph-structure data, while their high reliance on graph structure for inference significantly impedes them from widespread applications. By contrast, Graph-regularized MLPs (GR-MLPs) implicitly inject the graph structure information into model weights, while their performance can hardly match that of GNNs in most tasks. This motivates us to study the causes of the limited performance of GR-MLPs. In this paper, we first demonstrate that node embeddings learned from conventional GR-MLPs suffer from dimensional collapse, a phenome…
Quantifying the Optimization and Generalization Advantages of Graph Neural Networks Over Multilayer Perceptrons
RIKEN AIP（日本学术振兴会先进研究所）；The University of Hong Kong（香港大学）；National University of Singapore（新加坡国立大学）；The University of New South Wales（新南威尔士大学）；University of Tokyo（东京大学）
Kolmogorov Arnold networks (KAN) for aerodynamic prediction: a comparison with MLPs and GNNs
ETSIAE-UPM-School of Aeronautics, Universidad Politécnica de Madrid（马德里理工大学航空学院）；Center for Computational Simulation, Universidad Politécnica de Madrid（马德里理工大学计算模拟中心）；Institute for Cross-Disciplinary Physics and Complex Systems (IFISC, CSIC-UIB)（跨学科物理与复杂系统研究所（IFISC，CSIC-UIB））
University of California, Los Angeles（加利福尼亚大学洛杉矶分校）；Snap Inc.（色拉布公司）
Graph Neural Networks (GNNs) are popular for graph machine learning and have shown great results on wide node classification tasks. Yet, they are less popular for practical deployments in the industry owing to their scalability challenges incurred by data dependency. Namely, GNN inference depends on neighbor nodes multiple hops away from the target, and fetching them burdens latency-constrained applications. Existing inference acceleration methods like pruning and quantization can speed up GNNs by reducing Multiplication-and-ACcumulation (MAC) operations, but the improvements are limited given…
University of California, Berkeley（加利福尼亚大学伯克利分校）；Boston University（波士顿大学）
The learned weights of a neural network are often considered devoid of scrutable internal structure. To discern structure in these weights, we introduce a measurable notion of modularity for multi-layer perceptrons (MLPs), and investigate the modular structure of MLPs trained on datasets of small images. Our notion of modularity comes from the graph clustering literature: a "module" is a set of neurons with strong internal connectivity but weak external connectivity. We find that training and weight pruning produces MLPs that are more modular than randomly initialized ones, and often significa…
Courant Institute of Mathematical Sciences, New York University（纽约大学库朗数学科学研究所）；Center for Data Science, New York University（纽约大学数据科学中心）
From the perspective of expressive power, this work compares multi-layer Graph Neural Networks (GNNs) with a simplified alternative that we call Graph-Augmented Multi-Layer Perceptrons (GA-MLPs), which first augments node features with certain multi-hop operators on the graph and then applies an MLP in a node-wise fashion. From the perspective of graph isomorphism testing, we show both theoretically and numerically that GA-MLPs with suitable operators can distinguish almost all non-isomorphic graphs, just like the Weifeiler-Lehman (WL) test. However, by viewing them as node-level functions and…
Recent research has shown that graph neural networks (GNNs) can learn policies for locomotion control that are as effective as a typical multi-layer perceptron (MLP), with superior transfer and multi-task performance (Wang et al., 2018; Huang et al., 2020). Results have so far been limited to training on small agents, with the performance of GNNs deteriorating rapidly as the number of sensors and actuators grows. A key motivation for the use of GNNs in the supervised learning setting is their applicability to large graphs, but this benefit has not yet been realised for locomotion control. We i…
Facet: highly efficient E(3)-equivariant networks for interatomic potentials
Department of Computer Science and Engineering, University of South Carolina（南卡罗来纳大学计算机科学与工程系）；Computational Science and Engineering, Georgia Institute of Technology（佐治亚理工学院计算科学与工程系）
Emory University（埃默里大学）；Xidian University（西安电子科技大学）；University of Virginia（弗吉尼亚大学）
While Graph Neural Networks (GNNs) are popular in the deep learning community, they suffer from several challenges including over-smoothing, over-squashing, and gradient vanishing. Recently, a series of models have attempted to relieve these issues by first augmenting the node features and then imposing node-wise functions based on Multi-Layer Perceptron (MLP), which are widely referred to as GA-MLP models. However, while GA-MLP models enjoy deeper architectures for better accuracy, their efficiency largely deteriorates. Moreover, popular acceleration techniques such as stochastic-version or d…
Fudan University（复旦大学）；The University of Sydney（悉尼大学）
The message-passing mechanism helps Graph Neural Networks (GNNs) achieve remarkable results on various node classification tasks. Nevertheless, the recursive nodes fetching and aggregation in message-passing cause inference latency when deploying GNNs to large-scale graphs. One promising inference acceleration direction is to distill the GNNs into message-passing-free student multi-layer perceptrons (MLPs). However, the MLP student cannot fully learn the structure knowledge due to the lack of structure inputs, which causes inferior performance in the heterophily and inductive scenarios. To add…
KTH Royal Institute of Technology（皇家理工学院）；University of Peloponnese（伯罗奔尼撒大学）；University of Luxembourg（卢森堡大学）；Ecole Polytechnique, IP Paris（巴黎综合理工学院（巴黎IP））
Graph Neural Network (GNN) has been demonstrated its effectiveness in dealing with non-Euclidean structural data. Both spatial-based and spectral-based GNNs are relying on adjacency matrix to guide message passing among neighbors during feature aggregation. Recent works have mainly focused on powerful message passing modules, however, in this paper, we show that none of the message passing modules is necessary. Instead, we propose a pure multilayer-perceptron-based framework, Graph-MLP with the supervision signal leveraging graph structure, which is sufficient for learning discriminative node …
Efficient Graph Knowledge Distillation from GNNs to Kolmogorov--Arnold Networks via Self-Attention Dynamic Sampling
School of Railway Intelligent Engineering, Dalian Jiaotong University, Dalian 116028, Liaoning, China（大连交通大学铁路智能工程学院）；College of Electronic Information and Automation, Civil Aviation University of China, Tianjin 300300, Tianjin, China（中国民航大学电子信息与自动化学院）
Massachusetts Institute of Technology (MIT)（麻省理工学院（MIT））；University of Maryland（马里兰大学）；University of Washington（华盛顿大学）；National Institute of Informatics (NII)（信息学研究所（NII））
We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs) -- structured networks with MLP modules -- have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify t…
BASIRA Lab, Imperial-X (I-X) and Department of Computing（BASIRA实验室、Imperial-X（I-X）和计算系）；Imperial College London, London, United Kingdom（伦敦帝国学院）
Federated learning (FL) has emerged as a key paradigm for collaborative model training across multiple clients without sharing raw data, enabling privacy-preserving applications in areas such as radiology and pathology. However, works on collaborative training across clients with fundamentally different neural architectures and non-identically distributed datasets remain scarce. Existing FL frameworks face several limitations. Despite claiming to support architectural heterogeneity, most recent FL methods only tolerate variants within a single model family (e.g., shallower, deeper, or wider CN…
Learning Accurate, Efficient, and Interpretable MLPs on Multiplex Graphs via Node-wise Multi-View Ensemble Distillation
State Key Laboratory for Novel Software Technology, Nanjing University（南京大学计算机软件新技术国家重点实验室）；Laboratory for Big Data and Decision, National University of Defense Technology（国防科技大学大数据与决策实验室）
ProGMLP: A Progressive Framework for GNN-to-MLP Knowledge Distillation with Efficient Trade-offs
School of Computer Science and Technology, Xidian University（西安电子科技大学计算机科学与技术学院）；Department of Civil and Environmental Engineering, The Hong Kong University of Science and Technology（香港科技大学土木与环境工程系）；JD Explore Academy, Beijing, China（北京京东探索研究院）；School of Information Science and Engineering, Yunnan University（云南大学信息科学与工程学院）
MuGSI: Distilling GNNs with Multi-Granularity Structural Information for Graph Classification
Mohamed bin Zayed University of Artificial Intelligence（穆罕默德·本·扎耶德人工智能大学）；Carnegie Mellon University（卡内基梅隆大学）；University of Southern California（南加利福尼亚大学）
When GNNs Fail: Quantifying and Overcoming Temporal Correlation Volatility in Time Series
Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院）；The Hong Kong University of Science and Technology（香港科技大学）；East China Normal University（华东师范大学）；University of Michigan（密歇根大学）
We propose the fully explainable Decision Tree Graph Neural Network (DT+GNN) architecture. In contrast to existing black-box GNNs and post-hoc explanation methods, the reasoning of DT+GNN can be inspected at every step. To achieve this, we first construct a differentiable GNN layer, which uses a categorical state space for nodes and messages. This allows us to convert the trained MLPs in the GNN into decision trees. These trees are pruned using our newly proposed method to ensure they are small and easy to interpret. We can also use the decision trees to compute traditional explanations. We de…
Istanbul Technical University（伊斯坦布尔理工大学）；University of Dundee（邓迪大学）
Graph neural networks (GNNs) have witnessed an unprecedented proliferation in tackling several problems in computer vision, computer-aided diagnosis, and related fields. While prior studies have focused on boosting the model accuracy, quantifying the reproducibility of the most discriminative features identified by GNNs is still an intact problem that yields concerns about their reliability in clinical applications in particular. Specifically, the reproducibility of biological markers across clinical datasets and distribution shifts across classes (e.g., healthy and disordered brains) is of pa…
We present a general technique for constructing Graph Neural Networks (GNNs) capable of using multi-relational domain knowledge. The technique is based on mode-directed inverse entailment (MDIE) developed in Inductive Logic Programming (ILP). Given a data instance $e$ and background knowledge $B$, MDIE identifies a most-specific logical formula $\bot_B(e)$ that contains all the relational information in $B$ that is related to $e$. We represent $\bot_B(e)$ by a "bottom-graph" that can be converted into a form suitable for GNN implementations. This transformation allows a principled way of incor…
Graph neural networks (GNNs) have demonstrated superior performance for semi-supervised node classification on graphs, as a result of their ability to exploit node features and topological information simultaneously. However, most GNNs implicitly assume that the labels of nodes and their neighbors in a graph are the same or consistent, which does not hold in heterophilic graphs, where the labels of linked nodes are likely to differ. Hence, when the topology is non-informative for label prediction, ordinary GNNs may work significantly worse than simply applying multi-layer perceptrons (MLPs) on…
Vehicle Routing Problems via Quantum Graph Attention Network Deep Reinforcement Learning
School of Computer Science and Engineering（计算机科学与工程学院）；School of Information and Communications Technology（信息与通信技术学院）；Faculty of Interdisciplinary Digital Technology（跨学科数字技术学院）
University of California, Santa Barbara（加利福尼亚大学圣巴巴拉分校）
With the increasing popularity of graph-based learning, graph neural networks (GNNs) emerge as the essential tool for gaining insights from graphs. However, unlike the conventional CNNs that have been extensively explored and exhaustively tested, people are still worrying about the GNNs' robustness under the critical settings, such as financial services. The main reason is that existing GNNs usually serve as a black-box in predicting and do not provide the uncertainty on the predictions. On the other side, the recent advancement of Bayesian deep learning on CNNs has demonstrated its success of…
