Graph neural networks (GNNs) learn to represent nodes by aggregating information from their neighbors. As GNNs increase in depth, their receptive field grows exponentially, leading to high memory costs. Several existing methods address this by sampling a small subset of nodes, scaling GNNs to much larger graphs. These methods are primarily evaluated on homophilous graphs, where neighboring nodes often share the same label. However, most of these methods rely on static heuristics that may not generalize across different graphs or tasks. We argue that the sampling method should be adaptive, adjusting to the complex structural properties of each graph. To this end, we introduce GRAPES, an adaptive sampling method that learns to identify the set of nodes crucial for training a GNN. GRAPES trains a second GNN to predict node sampling probabilities by optimizing the downstream task objective. We evaluate GRAPES on various node classification benchmarks, involving homophilous as well as heterophilous graphs. We demonstrate GRAPES' effectiveness in accuracy and scalability, particularly in multi-label heterophilous graphs. Unlike other sampling methods, GRAPES maintains high accuracy even with smaller sample sizes and, therefore, can scale to massive graphs. Our code is publicly available at https://github.com/dfdazac/grapes.
GRAPE for Fast and Scalable Graph Processing and random walk-based Embedding
Università degli Studi di Milano（米兰大学）；CINI, National Laboratory in Artificial Intelligence and Intelligent Systems—AIIS（CINI国家人工智能与智能系统实验室（AIIS））；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；The Jackson Laboratory for Genomic Medicine（杰克逊基因组医学实验室）；The University of Texas MD Anderson Cancer Center（德克萨斯大学MD安德森癌症中心）；Columbia University Irving Medical Center（哥伦比亚大学欧文医学中心）；University of Granada（格拉纳达大学）
Distinguishing the automorphic equivalence of nodes in a graph plays an essential role in many scientific domains, e.g., computational biologist and social network analysis. However, existing graph neural networks (GNNs) fail to capture such an important property. To make GNN aware of automorphic equivalence, we first introduce a localized variant of this concept -- ego-centered automorphic equivalence (Ego-AE). Then, we design a novel variant of GNN, i.e., GRAPE, that uses learnable AE-aware aggregators to explicitly differentiate the Ego-AE of each node's neighbors with the aids of various s…
IBM Research - Zurich（IBM苏黎世研究院）；Institute of Neuroinformatics, University of Zurich and ETH Zurich（苏黎世大学与苏黎世联邦理工学院神经信息学研究所）
Plasticity circuits in the brain are known to be influenced by the distribution of the synaptic weights through the mechanisms of synaptic integration and local regulation of synaptic strength. However, the complex interplay of stimulation-dependent plasticity with local learning signals is disregarded by most of the artificial neural network training algorithms devised so far. Here, we propose a novel biologically inspired optimizer for artificial (ANNs) and spiking neural networks (SNNs) that incorporates key principles of synaptic integration observed in dendrites of cortical neurons: GRAPE…
GRAPE: Heterogeneous Graph Representation Learning for Genetic Perturbation with Coding and Non-Coding Biotype
Zhejiang University（浙江大学）；AI Lab, Research Center for Industries of the Future, Westlake University（西交大人工智能实验室，未来产业研究中心，西湖大学）；Department of Automation, School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University（自动化系，电子信息与电气工程学院，上海交通大学）
Machine learning with missing data has been approached in two different ways, including feature imputation where missing feature values are estimated based on observed values, and label prediction where downstream labels are learned directly from incomplete data. However, existing imputation models tend to have strong prior assumptions and cannot learn from downstream tasks, while models targeting label prediction often involve heuristics and can encounter scalability issues. Here we propose GRAPE, a graph-based framework for feature imputation as well as label prediction. GRAPE tackles the mi…
It is hard to directly implement Graph Neural Networks (GNNs) on large scaled graphs. Besides of existed neighbor sampling techniques, scalable methods decoupling graph convolutions and other learnable transformations into preprocessing and post classifier allow normal minibatch training. By replacing redundant concatenation operation with attention mechanism in SIGN, we propose Scalable and Adaptive Graph Neural Networks (SAGN). SAGN can adaptively gather neighborhood information among different hops. To further improve scalable models on semi-supervised learning tasks, we propose Self-Label-…
Graph neural networks (GNNs) have achieved state-of-the-art performance in various graph-based tasks. However, as mainstream GNNs are designed based on the neural message passing mechanism, they do not scale well to data size and message passing steps. Although there has been an emerging interest in the design of scalable GNNs, current researches focus on specific GNN design, rather than the general design space, limiting the discovery of potential scalable GNN models. This paper proposes PasCa, a new paradigm and system that offers a principled approach to systemically construct and explore t…
Formal verification of neural networks is an active topic of research, and recent advances have significantly increased the size of the networks that verification tools can handle. However, most methods are designed for verification of an idealized model of the actual network which works over real arithmetic and ignores rounding imprecisions. This idealization is in stark contrast to network quantization, which is a technique that trades numerical precision for computational efficiency and is, therefore, often applied in practice. Neglecting rounding errors of such low-bit quantized neural net…
Huawei Technologies, Zurich Research Center（华为技术有限公司苏黎世研究中心）
Logic optimization is an NP-hard problem commonly approached through hand-engineered heuristics. We propose to combine graph convolutional networks with reinforcement learning and a novel, scalable node embedding method to learn which local transforms should be applied to the logic graph. We show that this method achieves a similar size reduction as ABC on smaller circuits and outperforms it by 1.5-1.75x on larger random graphs.
University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校）；IBM Research（IBM研究院）；MIT-IBM Watson AI Lab（麻省理工学院-IBM沃森人工智能实验室）；Goldman Sachs（高盛）；OPKO Diagnostics（OPKO诊断公司）
Sampling is an established technique to scale graph neural networks to large graphs. Current approaches however assume the graphs to be homogeneous in terms of relations and ignore relation types, critically important in biomedical graphs. Multi-relational graphs contain various types of relations that usually come with variable frequency and have different importance for the problem at hand. We propose an approach to modeling the importance of relation types for neighborhood sampling in graph neural networks and show that we can learn the right balance: relation-type probabilities that reflec…
University of California, Santa Barbara（加利福尼亚大学圣巴巴拉分校）
Graph neural networks (GNNs) have achieved high performance in analyzing graph-structured data and have been widely deployed in safety-critical areas, such as finance and autonomous driving. However, only a few works have explored GNNs' robustness to adversarial attacks, and their designs are usually limited by the scale of input datasets (i.e., focusing on small graphs with only thousands of nodes). In this work, we propose, SAG, the first scalable adversarial attack method with Alternating Direction Method of Multipliers (ADMM). We first decouple the large-scale graph into several smaller gr…
With the beginning of the noisy intermediate-scale quantum (NISQ) era, quantum neural network (QNN) has recently emerged as a solution for the problems that classical neural networks cannot solve. Moreover, QCNN is attracting attention as the next generation of QNN because it can process high-dimensional vector input. However, due to the nature of quantum computing, it is difficult for the classical QCNN to extract a sufficient number of features. Motivated by this, we propose a new version of QCNN, named scalable quantum convolutional neural network (sQCNN). In addition, using the fidelity of…
In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing architectures typically need to perform an expensive recursive neighborhood expansion in multiple rounds and consequently suffer from a scalability issue. Moreover, most existing neural-message passing schemes are inflexible since they are restricted to fixed-hop neighborhoods and insensitive to the actual demands of different nodes. We circumvent these limitations …
Renmin University of China（中国人民大学）；Alibaba Group（阿里巴巴集团）；Beijing Institute of Technology（北京理工大学）
Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise sampling" techniques to reduce training time. However, these methods still suffer from degrading performance and scalability problems when applying to graphs with billions of edges. This paper presents GBP, a scalable GNN that utilizes a localized bidirectional propagation process from both the feature vectors and the training/testing nodes. Theoretical analysis sh…
New York University（纽约大学）；Facebook AI Research（Facebook人工智能研究院）
Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark tasks by simply operating on graph-smoothed node features, rather than using end-to-end learned feature hierarchies that are challenging to scale to large graphs. In this work, we ask whether these results can be extended to heterogeneous graphs, which encode multiple types of relationship between different entities. We propose Neighbor Averaging over Relation…
Bangladesh University of Business and Technology（孟加拉国商业技术大学）
A disease that limits a plant from its maximal capacity is defined as plant disease. From the perspective of agriculture, diagnosing plant disease is crucial, as diseases often limit plants' production capacity. However, manual approaches to recognize plant diseases are often temporal, challenging, and time-consuming. Therefore, computerized recognition of plant diseases is highly desired in the field of agricultural automation. Due to the recent improvement of computer vision, identifying diseases using leaf images of a particular plant has already been introduced. Nevertheless, the most intr…
Tsinghua University（清华大学）；Beijing Institute of Technology（北京理工大学）；Tencent Inc.（腾讯公司）；Bosch Center for Artificial Intelligence（博世人工智能中心）
Graph neural networks (GNNs) have been widely adopted for semi-supervised learning on graphs. A recent study shows that the graph random neural network (GRAND) model can generate state-of-the-art performance for this problem. However, it is difficult for GRAND to handle large-scale graphs since its effectiveness relies on computationally expensive data augmentation procedures. In this work, we present a scalable and high-performance GNN framework GRAND+ for semi-supervised graph learning. To address the above issue, we develop a generalized forward push (GFPush) algorithm in GRAND+ to pre-comp…
Graph Neural Networks (GNNs) are a new and increasingly popular family of deep neural network architectures to perform learning on graphs. Training them efficiently is challenging due to the irregular nature of graph data. The problem becomes even more challenging when scaling to large graphs that exceed the capacity of single devices. Standard approaches to distributed DNN training, such as data and model parallelism, do not directly apply to GNNs. Instead, two different approaches have emerged in the literature: whole-graph and sample-based training. In this paper, we review and compare the …
Oak Ridge National Laboratory（橡树岭国家实验室）；Politecnico di Milano（米兰理工大学）；Anthem, Inc.（Anthem公司）
We propose a distributed approach to train deep convolutional generative adversarial neural network (DC-CGANs) models. Our method reduces the imbalance between generator and discriminator by partitioning the training data according to data labels, and enhances scalability by performing a parallel training where multiple generators are concurrently trained, each one of them focusing on a single data label. Performance is assessed in terms of inception score and image quality on MNIST, CIFAR10, CIFAR100, and ImageNet1k datasets, showing a significant improvement in comparison to state-of-the-art…
In this work, we propose a novel decoding algorithm for short block codes based on an edge-weighted graph neural network (EW-GNN). The EW-GNN decoder operates on the Tanner graph with an iterative message-passing structure, which algorithmically aligns with the conventional belief propagation (BP) decoding method. In each iteration, the "weight" on the message passed along each edge is obtained from a fully connected neural network that has the reliability information from nodes/edges as its input. Compared to existing deep-learning-based decoding schemes, the EW-GNN decoder is characterised b…
Improved particle-flow event reconstruction with scalable neural networks for current and future particle detectors
National Institute of Chemical Physics and Biophysics (NICPB)（国家化学物理与生物物理研究所）；European Center for Nuclear Research (CERN)（欧洲核子研究中心）；University of California San Diego（加利福尼亚大学圣迭戈分校）
The use of neural networks as function approximators has enabled many advances in reinforcement learning (RL). The generalization power of neural networks combined with advances in RL algorithms has reignited the field of artificial intelligence. Despite their power, neural networks are considered black boxes, and their use in safety-critical settings remains a challenge. Recently, neural network verification has emerged as a way to certify safety properties of networks. Verification is a hard problem, and it is difficult to scale to large networks such as the ones used in deep reinforcement l…
COMPOL: A Unified Neural Operator Framework for Scalable Multi-Physics Simulations
School of Information, University of Michigan–Ann Arbor（信息学院，密歇根大学安娜堡分校）；Hildebrand Department of Petroleum and Geosystems Engineering, The University of Texas at Austin（石油与地质系统工程系，德克萨斯大学奥斯汀分校）；Department of Computer Science, Florida State University（计算机科学系，佛罗里达州立大学）
Leaf Spectral Reflectance Prediction Using Multi-Head Attention Neural Networks
Digital Agriculture Laboratory, Department of Biological and Agricultural Engineering, University of California, Davis, CA, USA（加州大学戴维斯分校数字农业实验室，生物与农业工程系）；Department of Botany and Plant Sciences, University of California, Riverside, CA, USA（加州大学河滨分校植物学与植物科学系）；Department of Viticulture and Enology, University of California, Davis, CA, USA（加州大学戴维斯分校葡萄学与酿酒学系）
Mitsubishi Electric Research Laboratories（三菱电机研究实验室）
Physics-informed dynamical system models form critical components of digital twins of the built environment. These digital twins enable the design of energy-efficient infrastructure, but must be properly calibrated to accurately reflect system behavior for downstream prediction and analysis. Dynamical system models of modern buildings are typically described by a large number of parameters and incur significant computational expenditure during simulations. To handle large-scale calibration of digital twins without exorbitant simulations, we propose ANP-BBO: a scalable and parallelizable batch-…
Aalto University（阿尔托大学）；University of Manchester（曼彻斯特大学）
We introduce implicit Bayesian neural networks, a simple and scalable approach for uncertainty representation in deep learning. Standard Bayesian approach to deep learning requires the impractical inference of the posterior distribution over millions of parameters. Instead, we propose to induce a distribution that captures the uncertainty over neural networks by augmenting each layer's inputs with latent variables. We present appropriate input distributions and demonstrate state-of-the-art performance in terms of calibration, robustness and uncertainty characterisation over large-scale, multi-…
Oak Ridge National Laboratory（橡树岭国家实验室）；Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室）
We propose a new scalable method to optimize the architecture of an artificial neural network. The proposed algorithm, called Greedy Search for Neural Network Architecture, aims to determine a neural network with minimal number of layers that is at least as performant as neural networks of the same structure identified by other hyperparameter search algorithms in terms of accuracy and computational cost. Numerical results performed on benchmark datasets show that, for these datasets, our method outperforms state-of-the-art hyperparameter optimization algorithms in terms of attainable predictiv…
Sevendof AS（塞文多夫公司）；University of Sheffield（谢菲尔德大学）
This paper presents a scalable deep learning approach for short-term traffic prediction based on historical traffic data in a vehicular road network. Capturing the spatio-temporal relationship of the big data often requires a significant amount of computational burden or an ad-hoc design aiming for a specific type of road network. To tackle the problem, we combine a road network graph with recurrent neural networks (RNNs) to construct a structural RNN (SRNN). The SRNN employs a spatio-temporal graph to infer the interaction between adjacent road segments as well as the temporal dynamics of the…
University of Pennsylvania（宾夕法尼亚大学）；Massachusetts Institute of Technology（麻省理工学院）；Carnegie Mellon University（卡内基梅隆大学）；Johns Hopkins University（约翰斯·霍普金斯大学）
Analyzing the worst-case performance of deep neural networks against input perturbations amounts to solving a large-scale non-convex optimization problem, for which several past works have proposed convex relaxations as a promising alternative. However, even for reasonably-sized neural networks, these relaxations are not tractable, and so must be replaced by even weaker relaxations in practice. In this work, we propose a novel operator splitting method that can directly solve a convex relaxation of the problem to high accuracy, by splitting it into smaller sub-problems that often have analytic…
Harnessing Neural Unit Dynamics for Effective and Scalable Class-Incremental Learning
School of Artificial Intelligence and Automation, Huazhong University of Science and Technology（华中科技大学人工智能与自动化学院）；School of Information and Control Engineering, China University of Mining and Technology（中国矿业大学信息与控制工程学院）
Scalable Linearized Laplace Approximation via Surrogate Neural Kernel
Machine Learning Group - Computer Science Department Escuela Politécnica Superior（计算机科学系机器学习小组）；Computer Science Department Escuela Politécnica Superior（计算机科学系）；Universidad Autónoma de Madrid（马德里自治大学）；Universidad Pontificia de Comillas（天主教comillas大学）；Aalborg University Copenhagen（哥本哈根奥胡斯大学）；Centro de Investigación Avanzada en Física Fundamental Universidad Autónoma de Madrid（马德里自治大学先进物理基础研究中心）
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术学院）
Accounting for the uncertainty in the predictions of modern neural networks is a challenging and important task in many domains. Existing algorithms for uncertainty estimation require modifying the model architecture and training procedure (e.g., Bayesian neural networks) or dramatically increase the computational cost of predictions such as approaches based on ensembling. This work proposes a new algorithm that can be applied to a given trained neural network and produces approximate prediction intervals. The method is based on the classical delta method in statistics but achieves computation…
