This study proposes a novel forecasting framework that simultaneously captures the strong periodicity and irregular meteorological fluctuations inherent in solar radiation time series.Existing approaches typically def...This study proposes a novel forecasting framework that simultaneously captures the strong periodicity and irregular meteorological fluctuations inherent in solar radiation time series.Existing approaches typically define inter-regional correlations using either simple correlation coefficients or distance-based measures when applying spatio-temporal graph neural networks(STGNNs).However,such definitions are prone to generating spurious correlations due to the dominance of periodic structures.To address this limitation,we adopt the Elastic-Band Transform(EBT)to decompose solar radiation into periodic and amplitude-modulated components,which are then modeled independently with separate graph neural networks.The periodic component,characterized by strong nationwide correlations,is learned with a relatively simple architecture,whereas the amplitude-modulated component is modeled with more complex STGNNs that capture climatological similarities between regions.The predictions from the two components are subsequently recombined to yield final forecasts that integrate both periodic patterns and aperiodic variability.The proposed framework is validated with multiple STGNN architectures,and experimental results demonstrate improved predictive accuracy and interpretability compared to conventional methods.展开更多
The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to u...The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility patterns.Deep learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal dependencies.However,these models often become overly complex due to the large number of hyper-parameters involved.In this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction tasks.The comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest accuracy.On the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 min.Similarly,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer periods.The Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time intervals.These numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.展开更多
Dear Editor,This letter addresses the critical challenge of preserving privacy in graph learning without compromising on data utility.Differential privacy(DP)is emerging as an effective method for privacy-preserving g...Dear Editor,This letter addresses the critical challenge of preserving privacy in graph learning without compromising on data utility.Differential privacy(DP)is emerging as an effective method for privacy-preserving graph learning.However,its application often diminishes data utility,especially for nodes with fewer neighbors in graph neural networks(GNNs).展开更多
Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)t...Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)techniques for DDoS attack diagnosis normally apply network traffic statistical features such as packet sizes and inter-arrival times.However,such techniques sometimes fail to capture complicated relations among various traffic flows.In this paper,we present a new multi-scale ensemble strategy given the Graph Neural Networks(GNNs)for improving DDoS detection.Our technique divides traffic into macro-and micro-level elements,letting various GNN models to get the two corase-scale anomalies and subtle,stealthy attack models.Through modeling network traffic as graph-structured data,GNNs efficiently learn intricate relations among network entities.The proposed ensemble learning algorithm combines the results of several GNNs to improve generalization,robustness,and scalability.Extensive experiments on three benchmark datasets—UNSW-NB15,CICIDS2017,and CICDDoS2019—show that our approach outperforms traditional machine learning and deep learning models in detecting both high-rate and low-rate(stealthy)DDoS attacks,with significant improvements in accuracy and recall.These findings demonstrate the suggested method’s applicability and robustness for real-world implementation in contexts where several DDoS patterns coexist.展开更多
Since the advent of smart contracts,security vulnerabilities have remained a persistent challenge,compromsing both the reliability of contract execution and the overall stability of the virtual currency market.Consequ...Since the advent of smart contracts,security vulnerabilities have remained a persistent challenge,compromsing both the reliability of contract execution and the overall stability of the virtual currency market.Consequently,the academic community has devoted increasing attention to these security risks.However,conventional approaches to vulnerability detection frequently exhibit limited accuracy.To address this limitation,the present study introduces a novel vulnerability detection framework called GNNSE that integrates symbolic execution with graph neural networks(GNNs).The proposedmethod first constructs semantic graphs to comprehensively capture the control flow and data flow dependencies within smart contracts.These graphs are subsequently processed using GNNs to efficiently identify contracts with a high likelihood of vulnerabilities.For these high-risk contracts,symbolic execution is employed to perform fine-grained,path-level analysis,thereby improving overall detection precision.Experimental results on a dataset comprising 10,079 contracts demonstrate that the proposed method achieves detection precisions of 93.58% for reentrancy vulnerabilities and 92.73% for timestamp-dependent vulnerabilities.展开更多
The adjoint method is widely used in gradient-based optimization with high-dimensional design variables.However,the cost of solving the adjoint equations in each iteration is comparable to that of solving the flow fie...The adjoint method is widely used in gradient-based optimization with high-dimensional design variables.However,the cost of solving the adjoint equations in each iteration is comparable to that of solving the flow field,resulting in expensive computational costs.To improve the efficiency of solving adjoint equations,we propose a physics-constrained graph neural networks for solving adjoint equations,named ADJ-PCGN.ADJ-PCGN establishes a mapping relationship between flow characteristics and adjoint vector based on data,serving as a replacement for the computationally expensive numerical solution of adjoint equations.A physics-based graph structure and message-passing mechanism are designed to endow its strong fitting and generalization capabilities.Taking transonic drag reduction and maximum lift-drag ratio of the airfoil as examples,results indicate that ADJ-PCGN attains a similar optimal shape as the classical direct adjoint loop method.In addition,ADJ-PCGN demonstrates strong generalization capabilities across different mesh topologies,mesh densities,and out-of-distribution conditions.It holds the potential to become a universal model for aerodynamic shape optimization involving states,geometries,and meshes.展开更多
Temporal alignment of multisensor time series(MTS)is a critical prerequisite for accurate modeling and optimal control in subsequent data-driven applications.Nevertheless,many approaches frequently neglect to consider...Temporal alignment of multisensor time series(MTS)is a critical prerequisite for accurate modeling and optimal control in subsequent data-driven applications.Nevertheless,many approaches frequently neglect to consider the complex interdependencies between different sensors in MTS,and temporal alignment in many methods is typically treated as an isolated task disconnected from the downstream objectives,leading to unsatisfactory performances in follow-up applications.To address these challenges,this paper proposes a novel knowledge graph(KG)-guided iterative-updating graph neural network(GNN)for time-delay estimation(TDE)in MTS.Initially,a domain-specific KG is constructed from domain mechanism knowledge,providing a foundation for GNN's initialization.Next,capitalizing on the inherent structure of the graph topology,a GNN-based TDE method is developed.Then,a customized loss function is constructed,which synthesizes both the performances of downstream tasks and graph-based constraints.Moreover,an innovative algorithm for GNN structure learning and iterative-updating is proposed to renovate the graph structure further.Finally,experimental results across various regression and classification tasks on numerical simulation,public datasets,and the real blast furnace ironmaking dataset demonstrate that the proposed method can achieve accurate temporal alignment of MTS.展开更多
Electrocardiogram (ECG) analysis is critical for detecting arrhythmias, but traditional methods struggle with large-scale Electrocardiogram data and rare arrhythmia events in imbalanced datasets. These methods fail to...Electrocardiogram (ECG) analysis is critical for detecting arrhythmias, but traditional methods struggle with large-scale Electrocardiogram data and rare arrhythmia events in imbalanced datasets. These methods fail to perform multi-perspective learning of temporal signals and Electrocardiogram images, nor can they fully extract the latent information within the data, falling short of the accuracy required by clinicians. Therefore, this paper proposes an innovative hybrid multimodal spatiotemporal neural network to address these challenges. The model employs a multimodal data augmentation framework integrating visual and signal-based features to enhance the classification performance of rare arrhythmias in imbalanced datasets. Additionally, the spatiotemporal fusion module incorporates a spatiotemporal graph convolutional network to jointly model temporal and spatial features, uncovering complex dependencies within the Electrocardiogram data and improving the model’s ability to represent complex patterns. In experiments conducted on the MIT-BIH arrhythmia dataset, the model achieved 99.95% accuracy, 99.80% recall, and a 99.78% F1 score. The model was further validated for generalization using the clinical INCART arrhythmia dataset, and the results demonstrated its effectiveness in terms of both generalization and robustness.展开更多
Appropriately characterising the mixed space-time relations of the contagion process caused by hybrid space and time factors remains the primary challenge in COVID-19 forecasting.However,in previous deep learning mode...Appropriately characterising the mixed space-time relations of the contagion process caused by hybrid space and time factors remains the primary challenge in COVID-19 forecasting.However,in previous deep learning models for epidemic forecasting,spatial and temporal variations are captured separately.A unified model is developed to cover all spatio-temporal relations.However,this measure is insufficient for modelling the complex spatio-temporal relations of infectious disease transmission.A dynamic adaptive spatio-temporal graph network(DASTGN)is proposed based on attention mechanisms to improve prediction accuracy.In DASTGN,complex spatio-temporal relations are depicted by adaptively fusing the mixed space-time effects and dynamic space-time dependency structure.This dual-scale model considers the time-specific,space-specific,and direct effects of the propagation process at the fine-grained level.Furthermore,the model characterises impacts from various space-time neighbour blocks under time-varying interventions at the coarse-grained level.The performance comparisons on the three COVID-19 datasets reveal that DASTGN achieves state-of-the-art results with a maximum improvement of 17.092%in the root mean-square error and 11.563%in the mean absolute error.Experimental results indicate that the mechanisms of designing DASTGN can effectively detect some spreading characteristics of COVID-19.The spatio-temporal weight matrices learned in each proposed module reveal diffusion patterns in various scenarios.In conclusion,DASTGN has successfully captured the dynamic spatio-temporal variations of COVID-19,and considering multiple dynamic space-time relationships is essential in epidemic forecasting.展开更多
Dear Editor,D2This letter presents a node feature similarity preserving graph convolutional framework P G.Graph neural networks(GNNs)have garnered significant attention for their efficacy in learning graph representat...Dear Editor,D2This letter presents a node feature similarity preserving graph convolutional framework P G.Graph neural networks(GNNs)have garnered significant attention for their efficacy in learning graph representations across diverse real-world applications.展开更多
With network attack technology continuing to develop,traditional anomaly traffic detection methods that rely on feature engineering are increasingly insufficient in efficiency and accuracy.Graph Neural Network(GNN),a ...With network attack technology continuing to develop,traditional anomaly traffic detection methods that rely on feature engineering are increasingly insufficient in efficiency and accuracy.Graph Neural Network(GNN),a promising Deep Learning(DL)approach,has proven to be highly effective in identifying intricate patterns in graph⁃structured data and has already found wide applications in the field of network security.In this paper,we propose a hybrid Graph Convolutional Network(GCN)⁃GraphSAGE model for Anomaly Traffic Detection,namely HGS⁃ATD,which aims to improve the accuracy of anomaly traffic detection by leveraging edge feature learning to better capture the relationships between network entities.We validate the HGS⁃ATD model on four publicly available datasets,including NF⁃UNSW⁃NB15⁃v2.The experimental results show that the enhanced hybrid model is 5.71%to 10.25%higher than the baseline model in terms of accuracy,and the F1⁃score is 5.53%to 11.63%higher than the baseline model,proving that the model can effectively distinguish normal traffic from attack traffic and accurately classify various types of attacks.展开更多
Skin diseases affect millions worldwide.Early detection is key to preventing disfigurement,lifelong disability,or death.Dermoscopic images acquired in primary-care settings show high intra-class visual similarity and ...Skin diseases affect millions worldwide.Early detection is key to preventing disfigurement,lifelong disability,or death.Dermoscopic images acquired in primary-care settings show high intra-class visual similarity and severe class imbalance,and occasional imaging artifacts can create ambiguity for state-of-the-art convolutional neural networks(CNNs).We frame skin lesion recognition as graph-based reasoning and,to ensure fair evaluation and avoid data leakage,adopt a strict lesion-level partitioning strategy.Each image is first over-segmented using SLIC(Simple Linear Iterative Clustering)to produce perceptually homogeneous superpixels.These superpixels form the nodes of a region-adjacency graph whose edges encode spatial continuity.Node attributes are 1280-dimensional embeddings extracted with a lightweight yet expressive EfficientNet-B0 backbone,providing strong representational power at modest computational cost.The resulting graphs are processed by a five-layer Graph Attention Network(GAT)that learns to weight inter-node relationships dynamically and aggregates multi-hop context before classifying lesions into seven classes with a log-softmax output.Extensive experiments on the DermaMNIST benchmark show the proposed pipeline achieves 88.35%accuracy and 98.04%AUC,outperforming contemporary CNNs,AutoML approaches,and alternative graph neural networks.An ablation study indicates EfficientNet-B0 produces superior node descriptors compared with ResNet-18 and DenseNet,and that roughly five GAT layers strike a good balance between being too shallow and over-deep while avoiding oversmoothing.The method requires no data augmentation or external metadata,making it a drop-in upgrade for clinical computer-aided diagnosis systems.展开更多
Accurate,up to date,and quick information related to any disaster supports disaster management team/authorities to perform quick,easy,and cost-effective response to enhance rescue operations to alleviate the possible ...Accurate,up to date,and quick information related to any disaster supports disaster management team/authorities to perform quick,easy,and cost-effective response to enhance rescue operations to alleviate the possible loss of lives,financial risks,and properties.Due to damaged infrastructure in disaster-affected areas,social media is the only way to share/exchange real time information.Therefore,‘X’(formerly Twitter)has become a major platform for disseminating real-time information during disaster events or emergencies,i.e.,floods and earthquake.Rapid identification of actionable content is critical for effective humanitarian response;however,the brief and noisy nature of tweets makes automated classification challenging.To tackle this problem,this study proposes a hybrid classification framework that integrates term frequency–inverse document frequency(TF-IDF)features with graph convolutional networks(GCNs)to enhance disaster-related tweet analysis.The proposed model performs three classification tasks:identifying disaster-related tweets(achieving 94.47%accuracy),categorizing disaster types(earthquake,flood,and non-disaster)with 91.78%accuracy,and detecting aid requests such as food,donations,and medical assistance(94.64%accuracy).By combining the statistical strengths of TF-IDF with the relational learning capabilities of GCNs,the model attains high accuracy while maintaining computational efficiency and interpretability.The results demonstrate the framework’s strong potential for real-time disaster response,offering valuable insights to support emergency management systems and humanitarian decision-making.展开更多
Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphA...Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphAI)framework to quantify such mechanisms in Chinese herbal formulas(CHFs).A multidimensional TCM knowledge graph(TCM-MKG;https://zenodo.org/records/13763953)was constructed,integrating seven standardized modules:TCM terminology,Chinese patent medicines(CPMs),Chinese herbal pieces(CHPs),pharmacognostic origins(POs),chemical compounds,biological targets,and diseases.A neighbor-diffusion strategy was used to address the sparsity of compound-target associations,increasing target coverage from 12.0%to 98.7%.Graph neural networks(GNNs)with attention mechanisms were applied to 6,080 CHFs,modeled as graphs with CHPs as nodes.To embed domain-specific semantics,virtual nodes medicinal properties,i.e.,therapeutic nature,flavor,and meridian tropism,were introduced,enabling interpretable modeling of inter-CHP relationships.The model quantitatively captured classical compatibility roles such as“monarch-minister-assistant-guide”,and uncovered TCM etiological types derived from diagnostic and efficacy patterns.Model validation using 215 CHFs used for coronavirus disease 2019(COVID-19)management highlighted Radix Astragali-Rhizoma Phragmitis as a high-attention herb pair.Mass spectrometry(MS)and target prediction identified three active compounds,i.e.,methylinissolin-3-O-glucoside,corydalin,and pingbeinine,which converge on pathways such as neuroactive ligand-receptor interaction,xenobiotic response,and neuronal function,supporting their neuroimmune and detoxification potential.Given their high safety and dietary compatibility,this herb pair may offer therapeutic value for managing long COVID-19.All data and code are openly available(https://github.com/ZENGJingqi/GraphAI-for-TCM),providing a scalable and interpretable platform for TCM mechanism research and discovery of bioactive herbal constituents.展开更多
Social bots are automated programs designed to spread rumors and misinformation,posing significant threats to online security.Existing research shows that the structure of a social network significantly affects the be...Social bots are automated programs designed to spread rumors and misinformation,posing significant threats to online security.Existing research shows that the structure of a social network significantly affects the behavioral patterns of social bots:a higher number of connected components weakens their collaborative capabilities,thereby reducing their proportion within the overall network.However,current social bot detection methods still make limited use of topological features.Furthermore,both graph neural network(GNN)-based methods that rely on local features and those that leverage global features suffer from their own limitations,and existing studies lack an effective fusion of multi-scale information.To address these issues,this paper proposes a topology-aware multi-scale social bot detection method,which jointly learns local and global representations through a co-training mechanism.At the local level,topological features are effectively embedded into node representations,enhancing expressiveness while alleviating the over-smoothing problem in GNNs.At the global level,a clustering attention mechanism is introduced to learn global node representations,mitigating the over-globalization problem.Experimental results demonstrate that our method effectively overcomes the limitations of single-scale approaches.Our code is publicly available at https://anonymous.4open.science/r/TopoMSG-2C41/(accessed on 27 October 2025).展开更多
Inflammatory bowel disease(IBD)is increasing globally,with risk factors still poorly understood and influenced by both genetic and environmental factors.The role of atmospheric pollutants,particularly precursor organi...Inflammatory bowel disease(IBD)is increasing globally,with risk factors still poorly understood and influenced by both genetic and environmental factors.The role of atmospheric pollutants,particularly precursor organic pollutants contributing to<2.5μm size particulate matter(PM_(2.5)),remains unclear.In this multi-decadal global study,we investigated their contribution to IBD prevalence using data from the Global Burden of Disease(GBD,1990–2019),NASA’s MERRA-2,and AERONET datasets.A graph neural network(GNN)modeled spatio-temporal dependencies and incorporated immune dysfunction and socio-economic disparities.The dataset was split into 75%training and 25%testing,achieving mean squared errors of 4.3%and 4.6%respectively,with strong predictive validity(R2=0.87).A 10%global increase in organics was associated with a rise in odds ratio(OR)by 0.21(95%CI:0.12–0.29,p<0.001),compared to a smaller OR increase of 0.04(95%CI:0.01–0.09,p<0.001)for PM_(2.5).Regional disparities were evident,with Sub-Saharan Africa exhibiting higher odds ratios(OR=1.25;95%CI:1.09–1.43,p<0.01)than North America(OR=1.08;95%CI:1.03–1.24,p<0.05)at an organic burden of 5μg/m^(3).However,this trend reversed at higher exposure(25μg/m^(3)),where the OR for North America approaches 2,while Sub-Saharan Africa plateaued near 1.5.Notably,particles under 100 nm posed the greatest risk.Concluding,organic pollutants play a disproportionate and size-dependent role in IBD prevalence,with significant regional variability.This underscores the need to consider organics as a distinct environmental risk factor in IBD epidemiology.展开更多
The increasing popularity of the Internet and the widespread use of information technology have led to a rise in the number and sophistication of network attacks and security threats.Intrusion detection systems are cr...The increasing popularity of the Internet and the widespread use of information technology have led to a rise in the number and sophistication of network attacks and security threats.Intrusion detection systems are crucial to network security,playing a pivotal role in safeguarding networks from potential threats.However,in the context of an evolving landscape of sophisticated and elusive attacks,existing intrusion detection methodologies often overlook critical aspects such as changes in network topology over time and interactions between hosts.To address these issues,this paper proposes a real-time network intrusion detection method based on graph neural networks.The proposedmethod leverages the advantages of graph neural networks and employs a straightforward graph construction method to represent network traffic as dynamic graph-structured data.Additionally,a graph convolution operation with a multi-head attention mechanism is utilized to enhance the model’s ability to capture the intricate relationships within the graph structure comprehensively.Furthermore,it uses an integrated graph neural network to address dynamic graphs’structural and topological changes at different time points and the challenges of edge embedding in intrusion detection data.The edge classification problem is effectively transformed into node classification by employing a line graph data representation,which facilitates fine-grained intrusion detection tasks on dynamic graph node feature representations.The efficacy of the proposed method is evaluated using two commonly used intrusion detection datasets,UNSW-NB15 and NF-ToN-IoT-v2,and results are compared with previous studies in this field.The experimental results demonstrate that our proposed method achieves 99.3%and 99.96%accuracy on the two datasets,respectively,and outperforms the benchmark model in several evaluation metrics.展开更多
Spectrum-based fault localization (SBFL) generates a ranked list of suspicious elements by using the program execution spectrum, but the excessive number of elements ranked in parallel results in low localization accu...Spectrum-based fault localization (SBFL) generates a ranked list of suspicious elements by using the program execution spectrum, but the excessive number of elements ranked in parallel results in low localization accuracy. Most researchers consider intra-class dependencies to improve localization accuracy. However, some studies show that inter-class method call type faults account for more than 20%, which means such methods still have certain limitations. To solve the above problems, this paper proposes a two-phase software fault localization based on relational graph convolutional neural networks (Two-RGCNFL). Firstly, in Phase 1, the method call dependence graph (MCDG) of the program is constructed, the intra-class and inter-class dependencies in MCDG are extracted by using the relational graph convolutional neural network, and the classifier is used to identify the faulty methods. Then, the GraphSMOTE algorithm is improved to alleviate the impact of class imbalance on classification accuracy. Aiming at the problem of parallel ranking of element suspicious values in traditional SBFL technology, in Phase 2, Doc2Vec is used to learn static features, while spectrum information serves as dynamic features. A RankNet model based on siamese multi-layer perceptron is constructed to score and rank statements in the faulty method. This work conducts experiments on 5 real projects of Defects4J benchmark. Experimental results show that, compared with the traditional SBFL technique and two baseline methods, our approach improves the Top-1 accuracy by 262.86%, 29.59% and 53.01%, respectively, which verifies the effectiveness of Two-RGCNFL. Furthermore, this work verifies the importance of inter-class dependencies through ablation experiments.展开更多
Accurate and efficient prediction of the distribution of surface loads on buildings subjected to explosive effects is crucial for rapidly calculating structural dynamic responses,establishing effective protective meas...Accurate and efficient prediction of the distribution of surface loads on buildings subjected to explosive effects is crucial for rapidly calculating structural dynamic responses,establishing effective protective measures,and designing civil defense engineering solutions.Current state-of-the-art methods face several issues:Experimental research is difficult and costly to implement,theoretical research is limited to simple geometries and lacks precision,and direct simulations require substantial computational resources.To address these challenges,this paper presents a data-driven method for predicting blast loads on building surfaces.This approach increases both the accuracy and computational efficiency of load predictions when the geometry of the building changes while the explosive yield remains constant,significantly improving its applicability in complex scenarios.This study introduces an innovative encoder-decoder graph neural network model named BlastGraphNet,which uses a message-passing mechanism to predict the overpressure and impulse load distributions on buildings with conventional and complex geometries during explosive events.The model also facilitates related downstream applications,such as damage mode identification and rapid assessment of virtual city explosions.The calculation results indicate that the prediction error of the model for conventional building tests is less than 2%,and its inference speed is 3-4 orders of magnitude faster than that of state-of-the-art numerical methods.In extreme test cases involving buildings with complex geometries and building clusters,the method achieved high accuracy and excellent generalizability.The strong adaptability and generalizability of BlastGraphNet confirm that this novel method enables precise real-time prediction of blast loads and provides a new paradigm for damage assessment in protective engineering.展开更多
Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based me...Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based methods have shown promising results in molecular property prediction.However,traditional methods rely on expert knowledge and often fail to capture the complex structures and interactions within molecules.Similarly,graph-based methods typically overlook the chemical structure and function hidden in molecular motifs and struggle to effectively integrate global and local molecular information.To address these limitations,we propose a novel fingerprint-enhanced hierarchical graph neural network(FH-GNN)for molecular property prediction that simultaneously learns information from hierarchical molecular graphs and fingerprints.The FH-GNN captures diverse hierarchical chemical information by applying directed message-passing neural networks(D-MPNN)on a hierarchical molecular graph that integrates atomic-level,motif-level,and graph-level information along with their relationships.Addi-tionally,we used an adaptive attention mechanism to balance the importance of hierarchical graphs and fingerprint features,creating a comprehensive molecular embedding that integrated hierarchical mo-lecular structures with domain knowledge.Experiments on eight benchmark datasets from MoleculeNet showed that FH-GNN outperformed the baseline models in both classification and regression tasks for molecular property prediction,validating its capability to comprehensively capture molecular informa-tion.By integrating molecular structure and chemical knowledge,FH-GNN provides a powerful tool for the accurate prediction of molecular properties and aids in the discovery of potential drug candidates.展开更多
基金supported by Basic Science Research Program through the National Research Foundation of Korea(NRF)funded by the Ministry of Education(RS-2023-00249743).
文摘This study proposes a novel forecasting framework that simultaneously captures the strong periodicity and irregular meteorological fluctuations inherent in solar radiation time series.Existing approaches typically define inter-regional correlations using either simple correlation coefficients or distance-based measures when applying spatio-temporal graph neural networks(STGNNs).However,such definitions are prone to generating spurious correlations due to the dominance of periodic structures.To address this limitation,we adopt the Elastic-Band Transform(EBT)to decompose solar radiation into periodic and amplitude-modulated components,which are then modeled independently with separate graph neural networks.The periodic component,characterized by strong nationwide correlations,is learned with a relatively simple architecture,whereas the amplitude-modulated component is modeled with more complex STGNNs that capture climatological similarities between regions.The predictions from the two components are subsequently recombined to yield final forecasts that integrate both periodic patterns and aperiodic variability.The proposed framework is validated with multiple STGNN architectures,and experimental results demonstrate improved predictive accuracy and interpretability compared to conventional methods.
文摘The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility patterns.Deep learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal dependencies.However,these models often become overly complex due to the large number of hyper-parameters involved.In this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction tasks.The comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest accuracy.On the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 min.Similarly,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer periods.The Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time intervals.These numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets.
基金supported by the National Key Research and Development Program of China(2023YFF0612900,2023YFF0612902)the Natural Science Foundation of Beijing,China(4254086)+3 种基金the National Natural Science Foundation of China(62472032)the Open Project Funding of Key Laboratory of Mobile Application Innovation and Governance Technology,Ministry of Industry and Information Technology(2023IFS080601-K)the Beijing Institute of Technology Research Fund Program for Young Scholarsthe Young Elite Scientists Sponsorship Program by CAST(2023QNRC001)。
文摘Dear Editor,This letter addresses the critical challenge of preserving privacy in graph learning without compromising on data utility.Differential privacy(DP)is emerging as an effective method for privacy-preserving graph learning.However,its application often diminishes data utility,especially for nodes with fewer neighbors in graph neural networks(GNNs).
文摘Distributed Denial of Service(DDoS)attacks are one of the severe threats to network infrastructure,sometimes bypassing traditional diagnosis algorithms because of their evolving complexity.PresentMachine Learning(ML)techniques for DDoS attack diagnosis normally apply network traffic statistical features such as packet sizes and inter-arrival times.However,such techniques sometimes fail to capture complicated relations among various traffic flows.In this paper,we present a new multi-scale ensemble strategy given the Graph Neural Networks(GNNs)for improving DDoS detection.Our technique divides traffic into macro-and micro-level elements,letting various GNN models to get the two corase-scale anomalies and subtle,stealthy attack models.Through modeling network traffic as graph-structured data,GNNs efficiently learn intricate relations among network entities.The proposed ensemble learning algorithm combines the results of several GNNs to improve generalization,robustness,and scalability.Extensive experiments on three benchmark datasets—UNSW-NB15,CICIDS2017,and CICDDoS2019—show that our approach outperforms traditional machine learning and deep learning models in detecting both high-rate and low-rate(stealthy)DDoS attacks,with significant improvements in accuracy and recall.These findings demonstrate the suggested method’s applicability and robustness for real-world implementation in contexts where several DDoS patterns coexist.
基金supported by the National Key Research and Development Program of China(2020YFB1005704).
文摘Since the advent of smart contracts,security vulnerabilities have remained a persistent challenge,compromsing both the reliability of contract execution and the overall stability of the virtual currency market.Consequently,the academic community has devoted increasing attention to these security risks.However,conventional approaches to vulnerability detection frequently exhibit limited accuracy.To address this limitation,the present study introduces a novel vulnerability detection framework called GNNSE that integrates symbolic execution with graph neural networks(GNNs).The proposedmethod first constructs semantic graphs to comprehensively capture the control flow and data flow dependencies within smart contracts.These graphs are subsequently processed using GNNs to efficiently identify contracts with a high likelihood of vulnerabilities.For these high-risk contracts,symbolic execution is employed to perform fine-grained,path-level analysis,thereby improving overall detection precision.Experimental results on a dataset comprising 10,079 contracts demonstrate that the proposed method achieves detection precisions of 93.58% for reentrancy vulnerabilities and 92.73% for timestamp-dependent vulnerabilities.
基金supported by the National Natural Science Foundation of China(Grant No.12272316).
文摘The adjoint method is widely used in gradient-based optimization with high-dimensional design variables.However,the cost of solving the adjoint equations in each iteration is comparable to that of solving the flow field,resulting in expensive computational costs.To improve the efficiency of solving adjoint equations,we propose a physics-constrained graph neural networks for solving adjoint equations,named ADJ-PCGN.ADJ-PCGN establishes a mapping relationship between flow characteristics and adjoint vector based on data,serving as a replacement for the computationally expensive numerical solution of adjoint equations.A physics-based graph structure and message-passing mechanism are designed to endow its strong fitting and generalization capabilities.Taking transonic drag reduction and maximum lift-drag ratio of the airfoil as examples,results indicate that ADJ-PCGN attains a similar optimal shape as the classical direct adjoint loop method.In addition,ADJ-PCGN demonstrates strong generalization capabilities across different mesh topologies,mesh densities,and out-of-distribution conditions.It holds the potential to become a universal model for aerodynamic shape optimization involving states,geometries,and meshes.
基金supported by the Young Scientists Fund of the National Natural Science Foundation of China(62303491)the Major Program of Xiangjiang Laboratory(22XJ01005)+1 种基金the Science and Technology Innovation Program of Hunan Province(2024RC1007)the Natural Science Foundation of Hunan Province(2025JJ10007)。
文摘Temporal alignment of multisensor time series(MTS)is a critical prerequisite for accurate modeling and optimal control in subsequent data-driven applications.Nevertheless,many approaches frequently neglect to consider the complex interdependencies between different sensors in MTS,and temporal alignment in many methods is typically treated as an isolated task disconnected from the downstream objectives,leading to unsatisfactory performances in follow-up applications.To address these challenges,this paper proposes a novel knowledge graph(KG)-guided iterative-updating graph neural network(GNN)for time-delay estimation(TDE)in MTS.Initially,a domain-specific KG is constructed from domain mechanism knowledge,providing a foundation for GNN's initialization.Next,capitalizing on the inherent structure of the graph topology,a GNN-based TDE method is developed.Then,a customized loss function is constructed,which synthesizes both the performances of downstream tasks and graph-based constraints.Moreover,an innovative algorithm for GNN structure learning and iterative-updating is proposed to renovate the graph structure further.Finally,experimental results across various regression and classification tasks on numerical simulation,public datasets,and the real blast furnace ironmaking dataset demonstrate that the proposed method can achieve accurate temporal alignment of MTS.
基金supported by The Henan Province Science and Technology Research Project(242102211046)the Key Scientific Research Project of Higher Education Institutions in Henan Province(25A520039)+1 种基金theNatural Science Foundation project of Zhongyuan Institute of Technology(K2025YB011)the Zhongyuan University of Technology Graduate Education and Teaching Reform Research Project(JG202424).
文摘Electrocardiogram (ECG) analysis is critical for detecting arrhythmias, but traditional methods struggle with large-scale Electrocardiogram data and rare arrhythmia events in imbalanced datasets. These methods fail to perform multi-perspective learning of temporal signals and Electrocardiogram images, nor can they fully extract the latent information within the data, falling short of the accuracy required by clinicians. Therefore, this paper proposes an innovative hybrid multimodal spatiotemporal neural network to address these challenges. The model employs a multimodal data augmentation framework integrating visual and signal-based features to enhance the classification performance of rare arrhythmias in imbalanced datasets. Additionally, the spatiotemporal fusion module incorporates a spatiotemporal graph convolutional network to jointly model temporal and spatial features, uncovering complex dependencies within the Electrocardiogram data and improving the model’s ability to represent complex patterns. In experiments conducted on the MIT-BIH arrhythmia dataset, the model achieved 99.95% accuracy, 99.80% recall, and a 99.78% F1 score. The model was further validated for generalization using the clinical INCART arrhythmia dataset, and the results demonstrated its effectiveness in terms of both generalization and robustness.
基金Youth Innovation Promotion Association CAS,Grant/Award Number:2021103Strategic Priority Research Program of Chinese Academy of Sciences,Grant/Award Number:XDC02060500。
文摘Appropriately characterising the mixed space-time relations of the contagion process caused by hybrid space and time factors remains the primary challenge in COVID-19 forecasting.However,in previous deep learning models for epidemic forecasting,spatial and temporal variations are captured separately.A unified model is developed to cover all spatio-temporal relations.However,this measure is insufficient for modelling the complex spatio-temporal relations of infectious disease transmission.A dynamic adaptive spatio-temporal graph network(DASTGN)is proposed based on attention mechanisms to improve prediction accuracy.In DASTGN,complex spatio-temporal relations are depicted by adaptively fusing the mixed space-time effects and dynamic space-time dependency structure.This dual-scale model considers the time-specific,space-specific,and direct effects of the propagation process at the fine-grained level.Furthermore,the model characterises impacts from various space-time neighbour blocks under time-varying interventions at the coarse-grained level.The performance comparisons on the three COVID-19 datasets reveal that DASTGN achieves state-of-the-art results with a maximum improvement of 17.092%in the root mean-square error and 11.563%in the mean absolute error.Experimental results indicate that the mechanisms of designing DASTGN can effectively detect some spreading characteristics of COVID-19.The spatio-temporal weight matrices learned in each proposed module reveal diffusion patterns in various scenarios.In conclusion,DASTGN has successfully captured the dynamic spatio-temporal variations of COVID-19,and considering multiple dynamic space-time relationships is essential in epidemic forecasting.
基金supported by the National Natural Science Foundation of China(62402399)the New Chongqing Youth Innovation Talent Project(CSTB2024NSCQ-QCXMX0035)。
文摘Dear Editor,D2This letter presents a node feature similarity preserving graph convolutional framework P G.Graph neural networks(GNNs)have garnered significant attention for their efficacy in learning graph representations across diverse real-world applications.
基金National Natural Science Foundation of China(Grant No.62103434)National Science Fund for Distinguished Young Scholars(Grant No.62176263).
文摘With network attack technology continuing to develop,traditional anomaly traffic detection methods that rely on feature engineering are increasingly insufficient in efficiency and accuracy.Graph Neural Network(GNN),a promising Deep Learning(DL)approach,has proven to be highly effective in identifying intricate patterns in graph⁃structured data and has already found wide applications in the field of network security.In this paper,we propose a hybrid Graph Convolutional Network(GCN)⁃GraphSAGE model for Anomaly Traffic Detection,namely HGS⁃ATD,which aims to improve the accuracy of anomaly traffic detection by leveraging edge feature learning to better capture the relationships between network entities.We validate the HGS⁃ATD model on four publicly available datasets,including NF⁃UNSW⁃NB15⁃v2.The experimental results show that the enhanced hybrid model is 5.71%to 10.25%higher than the baseline model in terms of accuracy,and the F1⁃score is 5.53%to 11.63%higher than the baseline model,proving that the model can effectively distinguish normal traffic from attack traffic and accurately classify various types of attacks.
基金funded by the Deanship of Graduate Studies and Scientific Research at Jouf University under grant No.(DGSSR-2025-02-01296).
文摘Skin diseases affect millions worldwide.Early detection is key to preventing disfigurement,lifelong disability,or death.Dermoscopic images acquired in primary-care settings show high intra-class visual similarity and severe class imbalance,and occasional imaging artifacts can create ambiguity for state-of-the-art convolutional neural networks(CNNs).We frame skin lesion recognition as graph-based reasoning and,to ensure fair evaluation and avoid data leakage,adopt a strict lesion-level partitioning strategy.Each image is first over-segmented using SLIC(Simple Linear Iterative Clustering)to produce perceptually homogeneous superpixels.These superpixels form the nodes of a region-adjacency graph whose edges encode spatial continuity.Node attributes are 1280-dimensional embeddings extracted with a lightweight yet expressive EfficientNet-B0 backbone,providing strong representational power at modest computational cost.The resulting graphs are processed by a five-layer Graph Attention Network(GAT)that learns to weight inter-node relationships dynamically and aggregates multi-hop context before classifying lesions into seven classes with a log-softmax output.Extensive experiments on the DermaMNIST benchmark show the proposed pipeline achieves 88.35%accuracy and 98.04%AUC,outperforming contemporary CNNs,AutoML approaches,and alternative graph neural networks.An ablation study indicates EfficientNet-B0 produces superior node descriptors compared with ResNet-18 and DenseNet,and that roughly five GAT layers strike a good balance between being too shallow and over-deep while avoiding oversmoothing.The method requires no data augmentation or external metadata,making it a drop-in upgrade for clinical computer-aided diagnosis systems.
文摘Accurate,up to date,and quick information related to any disaster supports disaster management team/authorities to perform quick,easy,and cost-effective response to enhance rescue operations to alleviate the possible loss of lives,financial risks,and properties.Due to damaged infrastructure in disaster-affected areas,social media is the only way to share/exchange real time information.Therefore,‘X’(formerly Twitter)has become a major platform for disseminating real-time information during disaster events or emergencies,i.e.,floods and earthquake.Rapid identification of actionable content is critical for effective humanitarian response;however,the brief and noisy nature of tweets makes automated classification challenging.To tackle this problem,this study proposes a hybrid classification framework that integrates term frequency–inverse document frequency(TF-IDF)features with graph convolutional networks(GCNs)to enhance disaster-related tweet analysis.The proposed model performs three classification tasks:identifying disaster-related tweets(achieving 94.47%accuracy),categorizing disaster types(earthquake,flood,and non-disaster)with 91.78%accuracy,and detecting aid requests such as food,donations,and medical assistance(94.64%accuracy).By combining the statistical strengths of TF-IDF with the relational learning capabilities of GCNs,the model attains high accuracy while maintaining computational efficiency and interpretability.The results demonstrate the framework’s strong potential for real-time disaster response,offering valuable insights to support emergency management systems and humanitarian decision-making.
基金supported by the National Natural Science Foundation of China(Grant No.:82230117).
文摘Traditional Chinese medicine(TCM)features complex compatibility mechanisms involving multicomponent,multi-target,and multi-pathway interactions.This study presents an interpretable graph artificial intelligence(GraphAI)framework to quantify such mechanisms in Chinese herbal formulas(CHFs).A multidimensional TCM knowledge graph(TCM-MKG;https://zenodo.org/records/13763953)was constructed,integrating seven standardized modules:TCM terminology,Chinese patent medicines(CPMs),Chinese herbal pieces(CHPs),pharmacognostic origins(POs),chemical compounds,biological targets,and diseases.A neighbor-diffusion strategy was used to address the sparsity of compound-target associations,increasing target coverage from 12.0%to 98.7%.Graph neural networks(GNNs)with attention mechanisms were applied to 6,080 CHFs,modeled as graphs with CHPs as nodes.To embed domain-specific semantics,virtual nodes medicinal properties,i.e.,therapeutic nature,flavor,and meridian tropism,were introduced,enabling interpretable modeling of inter-CHP relationships.The model quantitatively captured classical compatibility roles such as“monarch-minister-assistant-guide”,and uncovered TCM etiological types derived from diagnostic and efficacy patterns.Model validation using 215 CHFs used for coronavirus disease 2019(COVID-19)management highlighted Radix Astragali-Rhizoma Phragmitis as a high-attention herb pair.Mass spectrometry(MS)and target prediction identified three active compounds,i.e.,methylinissolin-3-O-glucoside,corydalin,and pingbeinine,which converge on pathways such as neuroactive ligand-receptor interaction,xenobiotic response,and neuronal function,supporting their neuroimmune and detoxification potential.Given their high safety and dietary compatibility,this herb pair may offer therapeutic value for managing long COVID-19.All data and code are openly available(https://github.com/ZENGJingqi/GraphAI-for-TCM),providing a scalable and interpretable platform for TCM mechanism research and discovery of bioactive herbal constituents.
基金supported by“the Fundamental Research Funds for the Central Universities”(Grant No.CUCAI2511).
文摘Social bots are automated programs designed to spread rumors and misinformation,posing significant threats to online security.Existing research shows that the structure of a social network significantly affects the behavioral patterns of social bots:a higher number of connected components weakens their collaborative capabilities,thereby reducing their proportion within the overall network.However,current social bot detection methods still make limited use of topological features.Furthermore,both graph neural network(GNN)-based methods that rely on local features and those that leverage global features suffer from their own limitations,and existing studies lack an effective fusion of multi-scale information.To address these issues,this paper proposes a topology-aware multi-scale social bot detection method,which jointly learns local and global representations through a co-training mechanism.At the local level,topological features are effectively embedded into node representations,enhancing expressiveness while alleviating the over-smoothing problem in GNNs.At the global level,a clustering attention mechanism is introduced to learn global node representations,mitigating the over-globalization problem.Experimental results demonstrate that our method effectively overcomes the limitations of single-scale approaches.Our code is publicly available at https://anonymous.4open.science/r/TopoMSG-2C41/(accessed on 27 October 2025).
文摘Inflammatory bowel disease(IBD)is increasing globally,with risk factors still poorly understood and influenced by both genetic and environmental factors.The role of atmospheric pollutants,particularly precursor organic pollutants contributing to<2.5μm size particulate matter(PM_(2.5)),remains unclear.In this multi-decadal global study,we investigated their contribution to IBD prevalence using data from the Global Burden of Disease(GBD,1990–2019),NASA’s MERRA-2,and AERONET datasets.A graph neural network(GNN)modeled spatio-temporal dependencies and incorporated immune dysfunction and socio-economic disparities.The dataset was split into 75%training and 25%testing,achieving mean squared errors of 4.3%and 4.6%respectively,with strong predictive validity(R2=0.87).A 10%global increase in organics was associated with a rise in odds ratio(OR)by 0.21(95%CI:0.12–0.29,p<0.001),compared to a smaller OR increase of 0.04(95%CI:0.01–0.09,p<0.001)for PM_(2.5).Regional disparities were evident,with Sub-Saharan Africa exhibiting higher odds ratios(OR=1.25;95%CI:1.09–1.43,p<0.01)than North America(OR=1.08;95%CI:1.03–1.24,p<0.05)at an organic burden of 5μg/m^(3).However,this trend reversed at higher exposure(25μg/m^(3)),where the OR for North America approaches 2,while Sub-Saharan Africa plateaued near 1.5.Notably,particles under 100 nm posed the greatest risk.Concluding,organic pollutants play a disproportionate and size-dependent role in IBD prevalence,with significant regional variability.This underscores the need to consider organics as a distinct environmental risk factor in IBD epidemiology.
文摘The increasing popularity of the Internet and the widespread use of information technology have led to a rise in the number and sophistication of network attacks and security threats.Intrusion detection systems are crucial to network security,playing a pivotal role in safeguarding networks from potential threats.However,in the context of an evolving landscape of sophisticated and elusive attacks,existing intrusion detection methodologies often overlook critical aspects such as changes in network topology over time and interactions between hosts.To address these issues,this paper proposes a real-time network intrusion detection method based on graph neural networks.The proposedmethod leverages the advantages of graph neural networks and employs a straightforward graph construction method to represent network traffic as dynamic graph-structured data.Additionally,a graph convolution operation with a multi-head attention mechanism is utilized to enhance the model’s ability to capture the intricate relationships within the graph structure comprehensively.Furthermore,it uses an integrated graph neural network to address dynamic graphs’structural and topological changes at different time points and the challenges of edge embedding in intrusion detection data.The edge classification problem is effectively transformed into node classification by employing a line graph data representation,which facilitates fine-grained intrusion detection tasks on dynamic graph node feature representations.The efficacy of the proposed method is evaluated using two commonly used intrusion detection datasets,UNSW-NB15 and NF-ToN-IoT-v2,and results are compared with previous studies in this field.The experimental results demonstrate that our proposed method achieves 99.3%and 99.96%accuracy on the two datasets,respectively,and outperforms the benchmark model in several evaluation metrics.
基金funded by the Youth Fund of the National Natural Science Foundation of China(Grant No.42261070).
文摘Spectrum-based fault localization (SBFL) generates a ranked list of suspicious elements by using the program execution spectrum, but the excessive number of elements ranked in parallel results in low localization accuracy. Most researchers consider intra-class dependencies to improve localization accuracy. However, some studies show that inter-class method call type faults account for more than 20%, which means such methods still have certain limitations. To solve the above problems, this paper proposes a two-phase software fault localization based on relational graph convolutional neural networks (Two-RGCNFL). Firstly, in Phase 1, the method call dependence graph (MCDG) of the program is constructed, the intra-class and inter-class dependencies in MCDG are extracted by using the relational graph convolutional neural network, and the classifier is used to identify the faulty methods. Then, the GraphSMOTE algorithm is improved to alleviate the impact of class imbalance on classification accuracy. Aiming at the problem of parallel ranking of element suspicious values in traditional SBFL technology, in Phase 2, Doc2Vec is used to learn static features, while spectrum information serves as dynamic features. A RankNet model based on siamese multi-layer perceptron is constructed to score and rank statements in the faulty method. This work conducts experiments on 5 real projects of Defects4J benchmark. Experimental results show that, compared with the traditional SBFL technique and two baseline methods, our approach improves the Top-1 accuracy by 262.86%, 29.59% and 53.01%, respectively, which verifies the effectiveness of Two-RGCNFL. Furthermore, this work verifies the importance of inter-class dependencies through ablation experiments.
基金supported by the National Natural Science Founion of China(U2241285).
文摘Accurate and efficient prediction of the distribution of surface loads on buildings subjected to explosive effects is crucial for rapidly calculating structural dynamic responses,establishing effective protective measures,and designing civil defense engineering solutions.Current state-of-the-art methods face several issues:Experimental research is difficult and costly to implement,theoretical research is limited to simple geometries and lacks precision,and direct simulations require substantial computational resources.To address these challenges,this paper presents a data-driven method for predicting blast loads on building surfaces.This approach increases both the accuracy and computational efficiency of load predictions when the geometry of the building changes while the explosive yield remains constant,significantly improving its applicability in complex scenarios.This study introduces an innovative encoder-decoder graph neural network model named BlastGraphNet,which uses a message-passing mechanism to predict the overpressure and impulse load distributions on buildings with conventional and complex geometries during explosive events.The model also facilitates related downstream applications,such as damage mode identification and rapid assessment of virtual city explosions.The calculation results indicate that the prediction error of the model for conventional building tests is less than 2%,and its inference speed is 3-4 orders of magnitude faster than that of state-of-the-art numerical methods.In extreme test cases involving buildings with complex geometries and building clusters,the method achieved high accuracy and excellent generalizability.The strong adaptability and generalizability of BlastGraphNet confirm that this novel method enables precise real-time prediction of blast loads and provides a new paradigm for damage assessment in protective engineering.
基金supported by Macao Science and Technology Development Fund,Macao SAR,China(Grant No.:0043/2023/AFJ)the National Natural Science Foundation of China(Grant No.:22173038)Macao Polytechnic University,Macao SAR,China(Grant No.:RP/FCA-01/2022).
文摘Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based methods have shown promising results in molecular property prediction.However,traditional methods rely on expert knowledge and often fail to capture the complex structures and interactions within molecules.Similarly,graph-based methods typically overlook the chemical structure and function hidden in molecular motifs and struggle to effectively integrate global and local molecular information.To address these limitations,we propose a novel fingerprint-enhanced hierarchical graph neural network(FH-GNN)for molecular property prediction that simultaneously learns information from hierarchical molecular graphs and fingerprints.The FH-GNN captures diverse hierarchical chemical information by applying directed message-passing neural networks(D-MPNN)on a hierarchical molecular graph that integrates atomic-level,motif-level,and graph-level information along with their relationships.Addi-tionally,we used an adaptive attention mechanism to balance the importance of hierarchical graphs and fingerprint features,creating a comprehensive molecular embedding that integrated hierarchical mo-lecular structures with domain knowledge.Experiments on eight benchmark datasets from MoleculeNet showed that FH-GNN outperformed the baseline models in both classification and regression tasks for molecular property prediction,validating its capability to comprehensively capture molecular informa-tion.By integrating molecular structure and chemical knowledge,FH-GNN provides a powerful tool for the accurate prediction of molecular properties and aids in the discovery of potential drug candidates.
