Multimodal multi-objective optimization aims to balance the diversity and the convergence to obtain multiple complete and uniform Pareto optimal solution sets. In recent years, using machine learning models to improve...
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Multimodal multi-objective optimization aims to balance the diversity and the convergence to obtain multiple complete and uniform Pareto optimal solution sets. In recent years, using machine learning models to improve the performance of evolutionary algorithms has become a hot topic. However, few studies utilize machine learning models to solve the imbalance problem between the diversity and the convergence in multimodal multi-objective optimization. Therefore, this paper proposes a multimodal multi-objective evolutionary algorithm driven by variational graph autoencoder (VGAE), which can reproduce diversified offspring with good convergence by reconstructing the parent population. In reproduction, the parent population is constructed into graph data, and the VGAE is adopted to map the graph data to the latent space, obtaining the distribution information represented by the low-dimensional vector. By sampling the distribution, the VGAE can generate the offspring with the similar distribution to the parent, which can fill the less dense regions in the decision space and improve the exploitation ability. In archive updating, the convergence state based on the inverted generation distance between the non-dominated solutions and the worst dominated solutions is defined, and the state information of the convergence archive is transferred to the diversity archive to determine the dynamic niche. This niche comprehensively considers the distribution state and convergence degree of solutions in the diversity and convergence archives, which is employed to calculate the local convergence quality, retaining more promising solutions. The results of 48 benchmark problems and a practical application show that the proposed algorithm outperforms eight competitive algorithms.
Recently, link prediction methods based graph neural networks have garnered significant attention and achieved great success on large datasets. However, existing methods usually rely on explicit graph structures, whic...
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Recently, link prediction methods based graph neural networks have garnered significant attention and achieved great success on large datasets. However, existing methods usually rely on explicit graph structures, which is hard to obtain in sparse graphs. In addition, the incomplete graph data used for model training may lead to distribution shift between training and testing sets. To address these issues, this paper proposes a novel link prediction method for sparse graphs based on variational graph autoencoder and pairwise learning. By incorporating noise perturbation variationalautoencoders, the proposed method can enhance robustness during sparse graph training. Instead of relying on explicit graph features, we reconstruct the original adjacency matrix by disturbing node feature mean encoding or variance encoding. To mitigate the impact of insufficient topological information, we introduce pairwise learning scheme, which obtains pairwise edges through negative sampling and iteratively optimize the positive and negative complementary probability adjacency matrix. Furthermore, we integrate the probability adjacency matrix and node similarity prediction based on message passing networks into a dual-stream framework to predict unknown links. Experimental results on multiple sparse networks demonstrate the superior link prediction performance of our proposed method over baseline approaches. Our method improves AUC from 0.3% to 1.5% and Precision from 1.4% to 5.2% across seven datasets.
In this paper, we propose and compare two novel deep generative model-based approaches for the design representation, reconstruction, and generation of porous metamaterials characterized by complex and fully connected...
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In this paper, we propose and compare two novel deep generative model-based approaches for the design representation, reconstruction, and generation of porous metamaterials characterized by complex and fully connected solid and pore networks. A highly diverse porous metamaterial database is curated, with each sample represented by solid and pore phase graphs and a voxel image. All metamaterial samples adhere to the requirement of complete connectivity in both pore and solid phases. The first approach employs a dual decoder variational graph autoencoder to generate both solid phase and pore phase graphs. The second approach employs a variational graph autoencoder for reconstructing/generating the nodes in the solid phase and pore phase graphs and a transformer-based large language model (LLM) for reconstructing/generating the connections, i.e., the edges among the nodes. A comparative study was conducted, and we found that both approaches achieved high accuracy in reconstructing node features, while the LLM exhibited superior performance in reconstructing edge features. Reconstruction accuracy is also validated by voxel-to-voxel comparison between the reconstructions and the original images in the test set. Additionally, discussions on the advantages and limitations of using LLMs in metamaterial design generation, along with the rationale behind their utilization, are provided.
BackgroundPlenty of clinical and biomedical research has unequivocally highlighted the tremendous significance of the human microbiome in relation to human health. Identifying microbes associated with diseases is cruc...
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BackgroundPlenty of clinical and biomedical research has unequivocally highlighted the tremendous significance of the human microbiome in relation to human health. Identifying microbes associated with diseases is crucial for early disease diagnosis and advancing precision *** that the information about changes in microbial quantities under fine-grained disease states helps to enhance a comprehensive understanding of the overall data distribution, this study introduces MSignVGAE, a framework for predicting microbe-disease sign associations using signed message propagation. MSignVGAE employs a graphvariationalautoencoder to model noisy signed association data and extends the multi-scale concept to enhance representation capabilities. A novel strategy for propagating signed message in signed networks addresses heterogeneity and consistency among nodes connected by signed edges. Additionally, we utilize the idea of denoising autoencoder to handle the noise in similarity feature information, which helps overcome biases in the fused similarity data. MSignVGAE represents microbe-disease associations as a heterogeneous graph using similarity information as node features. The multi-class classifier XGBoost is utilized to predict sign associations between diseases and *** achieves AUROC and AUPR values of 0.9742 and 0.9601, respectively. Case studies on three diseases demonstrate that MSignVGAE can effectively capture a comprehensive distribution of associations by leveraging signed information.
Protein-protein interactions (PPIs) play a critical role in the proteomics study, and a variety of computational algorithms have been developed to predict PPIs. Though effective, their performance is constrained by hi...
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Protein-protein interactions (PPIs) play a critical role in the proteomics study, and a variety of computational algorithms have been developed to predict PPIs. Though effective, their performance is constrained by high false-positive and false-negative rates observed in PPI data. To overcome this problem, a novel PPI prediction algorithm, namely PASNVGA, is proposed in this work by combining the sequence and network information of proteins via variational graph autoencoder. To do so, PASNVGA first applies different strategies to extract the features of proteins from their sequence and network information, and obtains a more compact form of these features using principal component analysis. In addition, PASNVGA designs a scoring function to measure the higher-order connectivity between proteins and so as to obtain a higher-order adjacency matrix. With all these features and adjacency matrices, PASNVGA trains a variational graph autoencoder model to further learn the integrated embeddings of proteins. The prediction task is then completed by using a simple feedforward neural network. Extensive experiments have been conducted on five PPI datasets collected from different species. Compared with several state-of-the-art algorithms, PASNVGA has been demonstrated as a promising PPI prediction algorithm.
Urban air quality modelling aims at inferring unknown pollution concentrations at specific urban locations. Physical methods derive the partial differential equations (PDEs) that mathematically define the laws of moti...
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ISBN:
(纸本)9798350344868;9798350344851
Urban air quality modelling aims at inferring unknown pollution concentrations at specific urban locations. Physical methods derive the partial differential equations (PDEs) that mathematically define the laws of motion, albeit using computationally intense algorithms. In contrast, deep (generative) models, such as variationalautoencoders, provide high performance by addressing the task as a data generation problem. Yet, physics knowledge and the spatio-temporal data correlations are not exploited by these deep learning models. In this work, we propose a physics-guided variational graph autoencoder whose graph convolutional operator is derived from the PDE defining the convection-diffusion physical process. We compare against statistical and deep learning approaches on two air quality datasets and report superior performance.
graph neural network (GNN) is a powerful representation learning framework for graph-structured data. Some GNN-based graph embedding methods, including variational graph autoencoder (VGAE), have been presented recentl...
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graph neural network (GNN) is a powerful representation learning framework for graph-structured data. Some GNN-based graph embedding methods, including variational graph autoencoder (VGAE), have been presented recently. However, existing VGAE-based methods typically focus on reconstructing the adjacent matrix, i.e. topological structure, instead of the node features matrix, this strategy makes graphical features difficult to be fully learned, which weakens and restricts the capacity of a generative network to learn higher-quality representations. To address the issue, we use a contrastive estimator on the representation mechanism, i.e. on the encoding process under the framework of VGAE. In particular, we maximize the mutual information (MI) between encoded latent representation and node attributes which acts as a regularizer forcing the encoder to select the most informative with respect to the node attributes. Additionally, we also solve another key question how to effectively estimate the mutual information by drawing samples from the joint and marginal, and explain why the maximization of MI can contribute to the encoder obtaining more node feature information. Ultimately, extensive experiments on three citation networks and four web-age networks show that our method outperforms contemporary popular algorithms (such as DGI) on node classifications and clustering tasks, and the best result is an 8.28% increase on node clustering task.
Heating, Ventilation, and Air Conditioning (HVAC) systems have become essential components of contemporary life, extensively employed in commercial and residential settings to ensure environmental comfort. However, wo...
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Cell-cell communication plays a critical role in maintaining normal biological functions, regulating development and differentiation,and controlling immune responses. The rapid development of single-cell RNA sequencin...
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Cell-cell communication plays a critical role in maintaining normal biological functions, regulating development and differentiation,and controlling immune responses. The rapid development of single-cell RNA sequencing and spatial transcriptomics sequencing(ST-seq) technologies provides essential data support for in-depth and comprehensive analysis of cell-cell communication. However,ST-seq data often contain incomplete data and systematic biases, which may reduce the accuracy and reliability of predicting cell-cell communication. Furthermore, other methods for analyzing cell-cell communication mainly focus on individual tissue sections,neglecting cell-cell communication across multiple tissue layers, and fail to comprehensively elucidate cell-cell communicationnetworks within three-dimensional tissues. To address the aforementioned issues, we propose VGAE-CCI, a deep learning frameworkbased on the variational graph autoencoder, capable of identifying cell-cell communication across multiple tissue layers. Additionally,this model can be applied to spatial transcriptomics data with missing or partially incomplete data and can clustered cells at single-cell resolution based on spatial encoding information within complex tissues, thereby enabling more accurate inference of cell-cellcommunication. Finally, we tested our method on six datasets and compared it with other state of art methods for predicting cell-cell communication. Our method outperformed other methods across multiple metrics, demonstrating its efficiency and reliability inpredicting cell-cell communication.
Cell type identification using single-cell RNA sequencing data is critical for understanding disease mechanisms and drug discovery. Cell clustering analysis has been widely studied in health research for rare tumor ce...
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Cell type identification using single-cell RNA sequencing data is critical for understanding disease mechanisms and drug discovery. Cell clustering analysis has been widely studied in health research for rare tumor cell detection. In this study, we propose a Gaussian mixture model-based variational graph autoencoder on scRNA-seq data (scGMM-VGAE) that integrates a statistical clustering model to a deep learning algorithm to significantly improve the cell clustering performance. This model feeds a cell-cell graph adjacency matrix and a gene feature matrix into a graphvariationalautoencoder (VGAE) to generate latent data. These data are then used for cell clustering by the Gaussian mixture model (GMM) module. To optimize the algorithm, a designed loss function is derived by combining parameter estimates from the GMM and VGAE. We test the proposed method on four publicly available and three simulated datasets which contain many biological and technical zeros. The scGMM-VGAE outperforms four selected baseline methods on three evaluation metrics in cell clustering. By successfully incorporating GMM into deep learning VGAE on scRNA-seq data, the proposed method shows higher accuracy in cell clustering on scRNA-seq data. This improvement has a significant impact on detecting rare cell types in health research. All source codes used in this study can be found at .
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