Graph neural network

图神经网络
  • 文章类型: Journal Article
    多视图学习是多模态融合的新兴领域,这涉及使用多个异构特征来表示单个实例,以提高兼容性预测。然而,现有的基于图的多视图学习方法是在同质假设和成对关系上实现的,这可能无法充分捕获现实世界实例之间的复杂交互。在本文中,从多视图异构图学习的角度设计了一种压缩超图神经网络。该方法有效地捕获了丰富的多视图异构语义信息,结合超图结构,同时实现多视图场景中样本之间高阶相关性的探索。具体来说,我们引入了基于可解释的以正则化为中心的优化框架的高效超图卷积网络。此外,采用低秩近似作为超图来重新格式化初始复杂的多视图异构图。与几种先进的节点分类方法和多视图分类方法进行了大量的实验比较,证明了该方法的可行性和有效性。
    Multi-view learning is an emerging field of multi-modal fusion, which involves representing a single instance using multiple heterogeneous features to improve compatibility prediction. However, existing graph-based multi-view learning approaches are implemented on homogeneous assumptions and pairwise relationships, which may not adequately capture the complex interactions among real-world instances. In this paper, we design a compressed hypergraph neural network from the perspective of multi-view heterogeneous graph learning. This approach effectively captures rich multi-view heterogeneous semantic information, incorporating a hypergraph structure that simultaneously enables the exploration of higher-order correlations between samples in multi-view scenarios. Specifically, we introduce efficient hypergraph convolutional networks based on an explainable regularizer-centered optimization framework. Additionally, a low-rank approximation is adopted as hypergraphs to reformat the initial complex multi-view heterogeneous graph. Extensive experiments compared with several advanced node classification methods and multi-view classification methods have demonstrated the feasibility and effectiveness of the proposed method.
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  • 文章类型: Journal Article
    背景:表达的mRNA的不对称分布紧密控制人细胞内蛋白质的精确合成。这种非均匀分布,发育生物学的基石,在许多细胞过程中起着关键作用。为了提高我们对基因调控网络的理解,开发计算工具以准确识别mRNAs的亚细胞定位是至关重要的。然而,考虑到多定位现象在现有方法中仍然受到限制,没有考虑RNA二级结构的影响。
    结果:在这项研究中,我们建议分配器,多视图并行深度学习框架,无缝集成RNA序列级和结构级信息,增强mRNA多定位的预测。Allocator模型配备了四个有效的特征提取器,每个设计用于处理不同的输入。两个是为基于序列的输入量身定制的,结合多层感知器和多头自我注意机制。另外两个是专门处理基于结构的输入,采用图神经网络。基准结果强调Allocator优于最先进的方法,展示其在揭示复杂本地化关联方面的实力。
    方法:Allocator的Web服务器可在http://Allocator获得。unimelb-生物工具。云。edu.源代码和数据集可在GitHub(https://github.com/lifuyi774/Allocator)和Zenodo(https://doi.org/10.5281/zenodo.13235798)上找到。
    背景:可在生物信息学在线获得。
    BACKGROUND: The asymmetrical distribution of expressed mRNAs tightly controls the precise synthesis of proteins within human cells. This non-uniform distribution, a cornerstone of developmental biology, plays a pivotal role in numerous cellular processes. To advance our comprehension of gene regulatory networks, it is essential to develop computational tools for accurately identifying the subcellular localizations of mRNAs. However, considering multi-localization phenomena remains limited in existing approaches, with none considering the influence of RNA\'s secondary structure.
    RESULTS: In this study, we propose Allocator, a multi-view parallel deep learning framework that seamlessly integrates the RNA sequence-level and structure-level information, enhancing the prediction of mRNA multi-localization. The Allocator models equip four efficient feature extractors, each designed to handle different inputs. Two are tailored for sequence-based inputs, incorporating multilayer perceptron and multi-head self-attention mechanisms. The other two are specialized in processing structure-based inputs, employing graph neural networks. Benchmarking results underscore Allocator\'s superiority over state-of-the-art methods, showcasing its strength in revealing intricate localization associations.
    METHODS: The webserver of Allocator is available at http://Allocator.unimelb-biotools.cloud.edu.au; the source code and datasets are available on GitHub (https://github.com/lifuyi774/Allocator) and Zenodo (https://doi.org/10.5281/zenodo.13235798).
    BACKGROUND: Available at Bioinformatics online.
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  • 文章类型: Journal Article
    现实世界中的复杂系统通常与多种类型的对象和关系相关联,和异构图是普遍存在的数据结构,可以固有地表示对象之间的多模态交互。生成高质量的异构图可以让我们理解异构图的隐式分布,并为下游异构表示学习任务提供基准。现有的工作仅限于仅在忽略局部语义信息的情况下生成图拓扑,或者仅在不保留生成图中的高阶结构信息和全局异质分布的情况下生成图。为此,我们制定了一个将军,端到端框架-HGEN,用于使用新提出的异构游走生成器生成新的异构图。在HGEN之上,我们进一步开发了一种网络基序生成器,以更好地表征高阶结构分布。进一步开发了一种新颖的异构图汇编器,以分层的方式自适应地从生成的异构游走和主题中组装新的异构图。在理论上证明了扩展模型可以保留观测图的局部语义和异构全局分布。最后,在合成和现实世界的实际数据集上的综合实验证明了所提出的方法的功率和效率。
    The complex systems in the real-world are commonly associated with multiple types of objects and relations, and heterogeneous graphs are ubiquitous data structures that can inherently represent multi-modal interactions between objects. Generating high-quality heterogeneous graphs allows us to understand the implicit distribution of heterogeneous graphs and provides benchmarks for downstream heterogeneous representation learning tasks. Existing works are limited to either merely generating the graph topology with neglecting local semantic information or only generating the graph without preserving the higher-order structural information and the global heterogeneous distribution in generated graphs. To this end, we formulate a general, end-to-end framework - HGEN for generating novel heterogeneous graphs with a newly proposed heterogeneous walk generator. On top of HGEN, we further develop a network motif generator to better characterize the higher-order structural distribution. A novel heterogeneous graph assembler is further developed to adaptively assemble novel heterogeneous graphs from the generated heterogeneous walks and motifs in a stratified manner. The extended model is proven to preserve the local semantic and heterogeneous global distribution of observed graphs with the theoretical guarantee. Lastly, comprehensive experiments on both synthetic and real-world practical datasets demonstrate the power and efficiency of the proposed method.
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  • 文章类型: Journal Article
    电子健康记录(EHR)在塑造预测模型中起着至关重要的作用,然而,他们遇到了巨大的数据差距和阶级失衡等挑战。传统的图神经网络(GNN)方法在充分利用邻域数据或要求密集的正则化计算要求方面存在局限性。为了应对这一挑战,我们介绍CliqueFluxNet,一种新颖的框架,创新地构建患者相似性图以最大化集团,从而突出了强大的患者间的联系。CliqueFluxNet的核心在于其随机边缘通量策略-一个动态过程,涉及训练过程中的随机边缘添加和删除。该策略旨在增强模型的可泛化性并减轻过拟合。我们的实证分析,在MIMIC-III和eICU数据集上进行,重点是死亡率和再入院预测的任务。它展示了表征学习的重大进展,特别是在数据可用性有限的情况下。定性评估进一步强调了CliqueFluxNet在提取有意义的EHR表示方面的有效性,巩固其在医疗保健分析中推进GNN应用的潜力。
    Electronic Health Records (EHRs) play a crucial role in shaping predictive are models, yet they encounter challenges such as significant data gaps and class imbalances. Traditional Graph Neural Network (GNN) approaches have limitations in fully leveraging neighbourhood data or demanding intensive computational requirements for regularisation. To address this challenge, we introduce CliqueFluxNet, a novel framework that innovatively constructs a patient similarity graph to maximise cliques, thereby highlighting strong inter-patient connections. At the heart of CliqueFluxNet lies its stochastic edge fluxing strategy - a dynamic process involving random edge addition and removal during training. This strategy aims to enhance the model\'s generalisability and mitigate overfitting. Our empirical analysis, conducted on MIMIC-III and eICU datasets, focuses on the tasks of mortality and readmission prediction. It demonstrates significant progress in representation learning, particularly in scenarios with limited data availability. Qualitative assessments further underscore CliqueFluxNet\'s effectiveness in extracting meaningful EHR representations, solidifying its potential for advancing GNN applications in healthcare analytics.
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  • 文章类型: Journal Article
    背景:人工智能与医学图像分析的交叉开创了创新的新时代,并改变了脑肿瘤检测和诊断的格局。基于医学图像的脑肿瘤的正确检测和分类对于早期诊断和有效治疗至关重要。卷积神经网络(CNN)模型广泛用于疾病检测。然而,它们有时无法充分识别医学图像的复杂特征。
    方法:本文提出了一种结合图神经网络(GNN)的融合深度学习(DL)模型,识别图像区域的关系依赖关系,CNN,捕捉空间特征,提出了改进脑肿瘤检测的方法。通过整合这两种架构,我们的模型实现了脑肿瘤图像的更全面表示,并提高了分类性能。所提出的模型是在10847个MRI图像的公共数据集上进行评估的。结果表明,所提出的模型优于现有的预训练模型和传统的CNN架构。
    结果:融合DL模型在脑肿瘤分类中的准确率为93.68%。结果表明,所提出的模型优于现有的预训练模型和传统的CNN架构。
    结论:数值结果表明,应进一步研究该模型在临床试验中的潜在用途,以改善临床决策。
    BACKGROUND: The intersection of artificial intelligence and medical image analysis has ushered in a new era of innovation and changed the landscape of brain tumor detection and diagnosis. Correct detection and classification of brain tumors based on medical images is crucial for early diagnosis and effective treatment. Convolutional Neural Network (CNN) models are widely used for disease detection. However, they are sometimes unable to sufficiently recognize the complex features of medical images.
    METHODS: This paper proposes a fused Deep Learning (DL) model that combines Graph Neural Networks (GNN), which recognize relational dependencies of image regions, and CNN, which captures spatial features, is proposed to improve brain tumor detection. By integrating these two architectures, our model achieves a more comprehensive representation of brain tumor images and improves classification performance. The proposed model is evaluated on a public dataset of 10847 MRI images. The results show that the proposed model outperforms the existing pre-trained models and traditional CNN architectures.
    RESULTS: The fused DL model achieves 93.68% accuracy in brain tumor classification. The results indicate that the proposed model outperforms the existing pre-trained models and traditional CNN architectures.
    CONCLUSIONS: The numerical results suggest that the model should be further investigated for potential use in clinical trials to improve clinical decision-making.
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  • 文章类型: Journal Article
    背景:免疫检查点抑制剂(ICIs)是针对各种癌症类型的有效且精确的疗法,显着提高对他们有积极反应的患者的生存率。然而,只有少数患者受益于ICI治疗。
    目的:在治疗前确定ICI反应者可以极大地节省医疗资源,尽量减少潜在的药物副作用,加快寻找替代疗法。我们的目标是引入一种新的深度学习方法来预测癌症患者的ICI治疗反应。
    方法:提出的深度学习框架利用图神经网络和生物通路知识。我们训练和测试我们的方法使用ICI治疗患者的数据从几个临床试验涵盖黑色素瘤,胃癌,和膀胱癌。
    结果:我们的结果表明,该预测模型优于当前最先进的方法和基于肿瘤微环境的预测因子。此外,该模型量化了路径的重要性,途径相互作用,和预测中的基因。已经开发并部署了IRnet的Web服务器,在https://irnet为用户提供广泛的可访问性。密苏里州.edu.
    结论:IRnet是预测患者对免疫治疗反应的竞争性工具,特别是ICIs。它的可解释性也为ICI治疗的潜在机制提供了有价值的见解。
    BACKGROUND: Immune checkpoint inhibitors (ICIs) are potent and precise therapies for various cancer types, significantly improving survival rates in patients who respond positively to them. However, only a minority of patients benefit from ICI treatments.
    OBJECTIVE: Identifying ICI responders before treatment could greatly conserve medical resources, minimize potential drug side effects, and expedite the search for alternative therapies. Our goal is to introduce a novel deep-learning method to predict ICI treatment responses in cancer patients.
    METHODS: The proposed deep-learning framework leverages graph neural network and biological pathway knowledge. We trained and tested our method using ICI-treated patients\' data from several clinical trials covering melanoma, gastric cancer, and bladder cancer.
    RESULTS: Our results demonstrate that this predictive model outperforms current state-of-the-art methods and tumor microenvironment-based predictors. Additionally, the model quantifies the importance of pathways, pathway interactions, and genes in its predictions. A web server for IRnet has been developed and deployed, providing broad accessibility to users at https://irnet.missouri.edu.
    CONCLUSIONS: IRnet is a competitive tool for predicting patient responses to immunotherapy, specifically ICIs. Its interpretability also offers valuable insights into the mechanisms underlying ICI treatments.
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  • 文章类型: Journal Article
    图神经网络(GNN)广泛应用于推荐系统中,但是传统的集中式方法会引起隐私问题。为了解决这个问题,我们引入了一个基于GNN的隐私保护建议的联合框架。该框架允许使用本地用户数据对GNN模型进行分布式训练。每个客户端使用自己的用户项图训练GNN,并将梯度上传到中央服务器进行聚合。为了克服有限的数据,我们建议使用软件防护扩展(SGX)和本地差分隐私(LDP)扩展本地图。SGX计算子图交换和扩展的节点交叉点,而本地差异隐私确保隐私。此外,我们引入了原型网络(PN)和模型无关元学习(MAML)的个性化方法来处理数据异质性。这增强了联邦元学习器的编码能力,实现精确微调和快速适应不同的客户端图数据。我们利用SGX和本地差分隐私来实现安全的参数共享和防御恶意服务器。跨六个数据集的综合实验证明了我们的方法优于基于GNN的集中式推荐,同时保护用户隐私。
    Graph neural networks (GNN) are widely used in recommendation systems, but traditional centralized methods raise privacy concerns. To address this, we introduce a federated framework for privacy-preserving GNN-based recommendations. This framework allows distributed training of GNN models using local user data. Each client trains a GNN using its own user-item graph and uploads gradients to a central server for aggregation. To overcome limited data, we propose expanding local graphs using Software Guard Extension (SGX) and Local Differential Privacy (LDP). SGX computes node intersections for subgraph exchange and expansion, while local differential privacy ensures privacy. Additionally, we introduce a personalized approach with Prototype Networks (PN) and Model-Agnostic Meta-Learning (MAML) to handle data heterogeneity. This enhances the encoding abilities of the federated meta-learner, enabling precise fine-tuning and quick adaptation to diverse client graph data. We leverage SGX and local differential privacy for secure parameter sharing and defense against malicious servers. Comprehensive experiments across six datasets demonstrate our method\'s superiority over centralized GNN-based recommendations, while preserving user privacy.
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  • 文章类型: Journal Article
    阿尔茨海默病(AD)是一种慢性神经退行性疾病。早期诊断对及时治疗和延缓病情进展非常重要。在过去的十年里,许多计算机辅助诊断(CAD)算法已被提出用于AD的分类。在本文中,我们提出了一种新的图神经网络方法,称为脑图注意网络(BGAN)用于AD的分类。首先,脑图数据用于将AD的分类建模为图分类任务。第二,本地注意层用于捕获和聚合节点邻居之间的交互消息。And,引入全局注意力层,获取每个节点对图表示的贡献。最后,使用BGAN实现AD分类。我们在两个开放的公共数据库上训练和测试AD分类任务。与经典模型相比,实验结果表明,我们的模型优于六个经典模型。我们证明BGAN是一个强大的AD分类模型。此外,我们的模型可以提供对大脑区域的分析,以判断哪些区域与AD疾病相关,哪些区域与AD进展相关。
    Alzheimer\'s disease (AD) is a chronic neurodegenerative disease. Early diagnosis are very important to timely treatment and delay the progression of the disease. In the past decade, many computer-aided diagnostic (CAD) algorithms have been proposed for classification of AD. In this paper, we propose a novel graph neural network method, termed Brain Graph Attention Network (BGAN) for classification of AD. First, brain graph data are used to model classification of AD as a graph classification task. Second, a local attention layer is designed to capture and aggregate messages of interactions between node neighbors. And, a global attention layer is introduced to obtain the contribution of each node for graph representation. Finally, using the BGAN to implement AD classification. We train and test on two open public databases for AD classification task. Compared to classic models, the experimental results show that our model is superior to six classic models. We demonstrate that BGAN is a powerful classification model for AD. In addition, our model can provide an analysis of brain regions in order to judge which regions are related to AD disease and which regions are related to AD progression.
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  • 文章类型: Journal Article
    基于物理的模型在计算上很耗时,并且对于城市排水网络的实时场景不可行,并且需要一个代理模型来加速在线预测建模。全连接神经网络(NN)是潜在的代理模型,但在拟合复杂目标时可能会受到低可解释性和效率的影响。由于图神经网络(GNN)的最先进的建模能力及其与图结构中的城市排水网络的匹配,这项工作提出了一种基于GNN的流量路由模型的替代,用于排水网络的水力预测问题,将最近的液压状态作为初始条件,和未来的径流和控制政策作为边界条件。将水力约束和物理关系纳入排水建模中,在代理模型的基础上设计了物理引导机制,以限制具有流量平衡和洪水发生约束的预测变量。根据雨水网络的案例结果,在等训练周期后,基于GNN的模型比基于NN的模型更具成本效益,水力预测精度更高,设计的机制进一步限制了具有可解释领域知识的预测误差。由于模型结构坚持城市排水网络中的水流路径机制和水力约束,它为数据驱动的代理建模提供了一个可解释和有效的解决方案。同时,与基于物理的模型相比,代理模型加速了城市排水网络的预测建模,以便实时使用。
    Physics-based models are computationally time-consuming and infeasible for real-time scenarios of urban drainage networks, and a surrogate model is needed to accelerate the online predictive modelling. Fully-connected neural networks (NNs) are potential surrogate models, but may suffer from low interpretability and efficiency in fitting complex targets. Owing to the state-of-the-art modelling power of graph neural networks (GNNs) and their match with urban drainage networks in the graph structure, this work proposes a GNN-based surrogate of the flow routing model for the hydraulic prediction problem of drainage networks, which regards recent hydraulic states as initial conditions, and future runoff and control policy as boundary conditions. To incorporate hydraulic constraints and physical relationships into drainage modelling, physics-guided mechanisms are designed on top of the surrogate model to restrict the prediction variables with flow balance and flooding occurrence constraints. According to case results in a stormwater network, the GNN-based model is more cost-effective with better hydraulic prediction accuracy than the NN-based model after equal training epochs, and the designed mechanisms further limit prediction errors with interpretable domain knowledge. As the model structure adheres to the flow routing mechanisms and hydraulic constraints in urban drainage networks, it provides an interpretable and effective solution for data-driven surrogate modelling. Simultaneously, the surrogate model accelerates the predictive modelling of urban drainage networks for real-time use compared with the physics-based model.
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  • 文章类型: Journal Article
    交通流量预测对于有效的交通管理至关重要。它涉及预测车辆运动模式以减少拥堵并增强交通流量。然而,交通流中常见的高度非线性和复杂模式对这项任务提出了重大挑战。当前图神经网络(GNN)模型通常构造浅层网络,这限制了他们提取更深的时空表示的能力。用于交通预测的神经常微分方程解决了过度平滑但需要大量的计算资源,导致效率低下,有时更深入的网络可能会导致对复杂交通信息的较差预测。在这项研究中,我们提出了一种自适应决策时空神经常微分网络,根据交通信息的复杂程度,自适应地确定ODE的层数。它能较好地解决过平滑问题,提高整体效率和预测精度。此外,传统的时间卷积方法难以处理复杂、多变、时间跨度大的交通时间信息。因此,我们引入了多核时间动态扩展卷积来处理交通时间信息。多核时间动态扩张卷积采用动态扩张策略,动态调整网络的接收域跨级别,有效地捕获时间依赖性,能更好地适应交通信息变化的时间数据。此外,多核时间动态扩张卷积集成了多尺度卷积核,使模型能够在不同的时间尺度上学习特征。我们在几个现实世界的交通数据集上评估了我们提出的方法。实验结果表明,我们的方法优于最先进的基准。
    Traffic flow prediction is crucial for efficient traffic management. It involves predicting vehicle movement patterns to reduce congestion and enhance traffic flow. However, the highly non-linear and complex patterns commonly observed in traffic flow pose significant challenges for this task. Current Graph Neural Network (GNN) models often construct shallow networks, which limits their ability to extract deeper spatio-temporal representations. Neural ordinary differential equations for traffic prediction address over-smoothing but require significant computational resources, leading to inefficiencies, and sometimes deeper networks may lead to poorer predictions for complex traffic information. In this study, we propose an Adaptive Decision spatio-temporal Neural Ordinary Differential Network, which can adaptively determine the number of layers of ODE according to the complexity of traffic information. It can solve the over-smoothing problem better, improving overall efficiency and prediction accuracy. In addition, traditional temporal convolution methods make it difficult to deal with complex and variable traffic time information with a large time span. Therefore, we introduce a multi-kernel temporal dynamic expansive convolution to handle the traffic time information. Multi-kernel temporal dynamic expansive convolution employs a dynamic dilation strategy, dynamically adjusting the network\'s receptive field across levels, effectively capturing temporal dependencies, and can better adapt to the changing time data of traffic information. Additionally, multi-kernel temporal dynamic expansive convolution integrates multi-scale convolution kernels, enabling the model to learn features across diverse temporal scales. We evaluated our proposed method on several real-world traffic datasets. Experimental results show that our method outperformed state-of-the-art benchmarks.
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