In the era of big data and artificial intelligence,optical neural networks(ONNs)have emerged as a promising alternative to conventional electronic approaches,offering superior parallelism,ultrafast processing speeds,a...In the era of big data and artificial intelligence,optical neural networks(ONNs)have emerged as a promising alternative to conventional electronic approaches,offering superior parallelism,ultrafast processing speeds,and high energy efficiency[1-3].However,a major bottleneck in the practical implementation of ONNs is the absence of effective nonlinear activation functions.Self-driven photodetectors have emerged as versatile optical to electrical converters,opening innovative avenues for energy-effective and flexibly integrated activation functions in ONNs through their reconfigurable optoelectronic nonlinearity.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
Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce different...Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce differential equations,constitutive relations,and boundary conditions within the loss function provides a physically grounded alternative to traditional data-driven models,particularly for solid and structural mechanics,where data are often limited or noisy.This review offers a comprehensive assessment of recent developments in PINNs,combining bibliometric analysis,theoretical foundations,application-oriented insights,and methodological innovations.A biblio-metric survey indicates a rapid increase in publications on PINNs since 2018,with prominent research clusters focused on numerical methods,structural analysis,and forecasting.Building upon this trend,the review consolidates advance-ments across five principal application domains,including forward structural analysis,inverse modeling and parameter identification,structural and topology optimization,assessment of structural integrity,and manufacturing processes.These applications are propelled by substantial methodological advancements,encompassing rigorous enforcement of boundary conditions,modified loss functions,adaptive training,domain decomposition strategies,multi-fidelity and transfer learning approaches,as well as hybrid finite element–PINN integration.These advances address recurring challenges in solid mechanics,such as high-order governing equations,material heterogeneity,complex geometries,localized phenomena,and limited experimental data.Despite remaining challenges in computational cost,scalability,and experimental validation,PINNs are increasingly evolving into specialized,physics-aware tools for practical solid and structural mechanics applications.展开更多
Red chilli powder(RCP)is a versatile spice accepted globally in diverse culinary products due to its distinct pungent characteristics and red colour.The higher market demand makes the spice vulnerable to unethical mix...Red chilli powder(RCP)is a versatile spice accepted globally in diverse culinary products due to its distinct pungent characteristics and red colour.The higher market demand makes the spice vulnerable to unethical mixing,so its quality assessment is crucial.The non-destructive application of computer vision for measuring food adulteration has always attracted researchers and industry due to its robustness and feasibility.Following the current era of Food Quality 4.0 and artificial intelligence,this study follows an approach based on 1D-convolutional neural networks(CNN)and 2D-CNN models for detecting RCP adulteration.The performance evaluation metrics are used to analyse the efficiency of these models.The histogram features from the Lab colour space trained on the 1D-CNN model(BS-40 and Epoch 100)show an accuracy of 84.56%.On the other hand,the 2D-CNN model DenseNet-121(AdamW and BS-30)also shows a test accuracy of 84.62%.From the observations of this study,it is concluded that CNN models can be a promising tool for solving the adulteration detection problem in food quality evaluation.Further,internet of things-based systems can be developed to aid the industry and government agencies in monitoring the quality of RCP to harness the unethical practices of food adulteration.展开更多
The node labels collected from real-world applications are often accompanied by the occurrence of in-distribution noise(seen class nodes with wrong labels) and out-of-distribution noise(unseen class nodes with seen cl...The node labels collected from real-world applications are often accompanied by the occurrence of in-distribution noise(seen class nodes with wrong labels) and out-of-distribution noise(unseen class nodes with seen class labels), which significantly degrade the superior performance of recently emerged open-set graph neural networks(GNN). Nowadays, only a few researchers have attempted to introduce sample selection strategies developed in non-graph areas to limit the influence of noisy node labels. These studies often neglect the impact of inaccurate graph structure relationships, invalid utilization of noisy nodes and unlabeled nodes self-supervision information for noisy node labels constraint. More importantly, simply enhancing the accuracy of graph structure relationships or the utilization of nodes' self-supervision information still cannot minimize the influence of noisy node labels for open-set GNN. In this paper, we propose a novel RT-OGNN(robust training of open-set GNN) framework to solve the above-mentioned issues. Specifically, an effective graph structure learning module is proposed to weaken the impact of structure noise and extend the receptive field of nodes. Then, the augmented graph is sent to a pair of peer GNNs to accurately distinguish noisy node labels of labeled nodes. Third, the label propagation and multilayer perceptron-based decoder modules are simultaneously introduced to discover more supervision information from remaining nodes apart from clean nodes. Finally, we jointly optimize the above modules and open-set GNN in an end-to-end way via consistency regularization loss and cross-entropy loss, which minimizes the influence of noisy node labels and provides more supervision guidance for open-set GNN optimization.Extensive experiments on three benchmarks and various noise rates validate the superiority of RT-OGNN over state-of-the-art models.展开更多
An efficient data-driven numerical framework is developed for transient heat conduction analysis in thin-walled structures.The proposed approach integrates spectral time discretization with neural network approximatio...An efficient data-driven numerical framework is developed for transient heat conduction analysis in thin-walled structures.The proposed approach integrates spectral time discretization with neural network approximation,forming a spectral-integrated neural network(SINN)scheme tailored for problems characterized by long-time evolution.Temporal derivatives are treated through a spectral integration strategy based on orthogonal polynomial expansions,which significantly alleviates stability constraints associated with conventional time-marching schemes.A fully connected neural network is employed to approximate the temperature-related variables,while governing equa-tions and boundary conditions are enforced through a physics-informed loss formulation.Numerical investigations demonstrate that the proposed method maintains high accuracy even when large time steps are adopted,where standard numerical solvers often suffer from instability or excessive computational cost.Moreover,the framework exhibits strong robustness for ultrathin configurations with extreme aspect ratios,achieving relative errors on the order of 10−5 or lower.These results indicate that the SINN framework provides a reliable and efficient alternative for transient thermal analysis of thin-walled structures under challenging computational conditions.展开更多
In this study,artificial neural networks(ANNs)were implemented to determine design parameters for an impressed current cathodic protection(ICCP)prototype.An ASTM A36 steel plate was tested in 3.5%NaCl solution,seawate...In this study,artificial neural networks(ANNs)were implemented to determine design parameters for an impressed current cathodic protection(ICCP)prototype.An ASTM A36 steel plate was tested in 3.5%NaCl solution,seawater,and NS4 using electrochemical impedance spectroscopy(EIS)to monitor the evolution of the substrate surface,which affects the current required to reach the protection potential(Eprot).Experimental data were collected as training datasets and analyzed using statistical methods,including box plots and correlation matrices.Subsequently,ANNs were applied to predict the current demand at different exposure times,enabling the estimation of electrochemical parameters(limiting voltage values)that can be used to optimize a self-regulating ICCP system.The obtained electrochemical parameters were then used,through Particle Swarm Optimization(PSO),to fine-tune an ANN-based proportional-integral-derivative(PID)controller for the ICCP system.展开更多
critical for guiding treatment and improving patient outcomes.Traditional molecular subtyping via immuno-histochemistry(IHC)test is invasive,time-consuming,and may not fully represent tumor heterogeneity.This study pr...critical for guiding treatment and improving patient outcomes.Traditional molecular subtyping via immuno-histochemistry(IHC)test is invasive,time-consuming,and may not fully represent tumor heterogeneity.This study proposes a non-invasive approach using digital mammography images and deep learning algorithm for classifying breast cancer molecular subtypes.Four pretrained models,including two Convolutional Neural Networks(MobileNet_V3_Large and VGG-16)and two Vision Transformers(ViT_B_16 and ViT_Base_Patch16_Clip_224)were fine-tuned to classify images into HER2-enriched,Luminal,Normal-like,and Triple Negative subtypes.Hyperparameter tuning,including learning rate adjustment and layer freezing strategies,was applied to optimize performance.Among the evaluated models,ViT_Base_Patch16_Clip_224 achieved the highest test accuracy(94.44%),with equally high precision,recall,and F1-score of 0.94,demonstrating excellent generalization.MobileNet_V3_Large achieved the same accuracy but showed less training stability.In contrast,VGG-16 recorded the lowest performance,indicating a limitation in its generalizability for this classification task.The study also highlighted the superior performance of the Vision Transformer models over CNNs,particularly due to their ability to capture global contextual features and the benefit of CLIP-based pretraining in ViT_Base_Patch16_Clip_224.To enhance clinical applicability,a graphical user interface(GUI)named“BCMS Dx”was developed for streamlined subtype prediction.Deep learning applied to mammography has proven effective for accurate and non-invasive molecular subtyping.The proposed Vision Transformer-based model and supporting GUI offer a promising direction for augmenting diagnostic workflows,minimizing the need for invasive procedures,and advancing personalized breast cancer management.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
Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicate...Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicated problems such as irregular boundary conditions(BCs)and discontinuous or high-frequency behaviors remain persistent challenges for PINNs.For these reasons,we propose a novel two-phase framework,where a neural network is first trained to represent shape functions that can capture the irregularity of BCs in the first phase,and then these neural network-based shape functions are used to construct boundary shape functions(BSFs)that exactly satisfy both essential and natural BCs in PINNs in the second phase.This scheme is integrated into both the strong-form and energy PINN approaches,thereby improving the quality of solution prediction in the cases of irregular BCs.In addition,this study examines the benefits and limitations of these approaches in handling discontinuous and high-frequency problems.Overall,our method offers a unified and flexible solution framework that addresses key limitations of existing PINN methods with higher accuracy and stability for general PDE problems in solid mechanics.展开更多
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
Physics-informed neural networks(PINNs),as a novel artificial intelligence method for solving partial differential equations,are applicable to solve both forward and inverse problems.This study evaluates the performan...Physics-informed neural networks(PINNs),as a novel artificial intelligence method for solving partial differential equations,are applicable to solve both forward and inverse problems.This study evaluates the performance of PINNs in solving the temperature diffusion equation of the seawater across six scenarios,including forward and inverse problems under three different boundary conditions.Results demonstrate that PINNs achieved consistently higher accuracy with the Dirichlet and Neumann boundary conditions compared to the Robin boundary condition for both forward and inverse problems.Inaccurate weighting of terms in the loss function can reduce model accuracy.Additionally,the sensitivity of model performance to the positioning of sampling points varied between different boundary conditions.In particular,the model under the Dirichlet boundary condition exhibited superior robustness to variations in point positions during the solutions of inverse problems.In contrast,for the Neumann and Robin boundary conditions,accuracy declines when points were sampled from identical positions or at the same time.Subsequently,the Argo observations were used to reconstruct the vertical diffusion of seawater temperature in the north-central Pacific for the applicability of PINNs in the real ocean.The PINNs successfully captured the vertical diffusion characteristics of seawater temperature,reflected the seasonal changes of vertical temperature under different topographic conditions,and revealed the influence of topography on the temperature diffusion coefficient.The PINNs were proved effective in solving the temperature diffusion equation of seawater with limited data,providing a promising technique for simulating or predicting ocean phenomena using sparse observations.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
Accurate estimation of mineralogy from geophysical well logs is crucial for characterizing geological formations,particularly in hydrocarbon exploration,CO_(2) sequestration,and geothermal energy development.Current t...Accurate estimation of mineralogy from geophysical well logs is crucial for characterizing geological formations,particularly in hydrocarbon exploration,CO_(2) sequestration,and geothermal energy development.Current techniques,such as multimineral petrophysical analysis,offer details into mineralogical distribution.However,it is inherently time-intensive and demands substantial geological expertise for accurate model evaluation.Furthermore,traditional machine learning techniques often struggle to predict mineralogy accurately and sometimes produce estimations that violate fundamental physical principles.To address this,we present a new approach using Physics-Integrated Neural Networks(PINNs),that combines data-driven learning with domain-specific physical constraints,embedding petrophysical relationships directly into the neural network architecture.This approach enforces that predictions adhere to physical laws.The methodology is applied to the Broom Creek Deep Saline aquifer,a CO_(2) sequestration site in the Williston Basin,to predict the volumes of key mineral constituents—quartz,dolomite,feldspar,anhydrite,illite—along with porosity.Compared to traditional artificial neural networks (ANN),the PINN approach demonstrates higher accuracy and better generalizability,significantly enhancing predictive performance on unseen well datasets.The average mean error across the three blind wells is 0.123 for ANN and 0.042 for PINN,highlighting the superior accuracy of the PINN approach.This method reduces uncertainties in reservoir characterization by improving the reliability of mineralogy and porosity predictions,providing a more robust tool for decision-making in various subsurface geoscience applications.展开更多
The integration of image analysis through deep learning(DL)into rock classification represents a significant leap forward in geological research.While traditional methods remain invaluable for their expertise and hist...The integration of image analysis through deep learning(DL)into rock classification represents a significant leap forward in geological research.While traditional methods remain invaluable for their expertise and historical context,DL offers a powerful complement by enhancing the speed,objectivity,and precision of the classification process.This research explores the significance of image data augmentation techniques in optimizing the performance of convolutional neural networks(CNNs)for geological image analysis,particularly in the classification of igneous,metamorphic,and sedimentary rock types from rock thin section(RTS)images.This study primarily focuses on classic image augmentation techniques and evaluates their impact on model accuracy and precision.Results demonstrate that augmentation techniques like Equalize significantly enhance the model's classification capabilities,achieving an F1-Score of 0.9869 for igneous rocks,0.9884 for metamorphic rocks,and 0.9929 for sedimentary rocks,representing improvements compared to the baseline original results.Moreover,the weighted average F1-Score across all classes and techniques is 0.9886,indicating an enhancement.Conversely,methods like Distort lead to decreased accuracy and F1-Score,with an F1-Score of 0.949 for igneous rocks,0.954 for metamorphic rocks,and 0.9416 for sedimentary rocks,exacerbating the performance compared to the baseline.The study underscores the practicality of image data augmentation in geological image classification and advocates for the adoption of DL methods in this domain for automation and improved results.The findings of this study can benefit various fields,including remote sensing,mineral exploration,and environmental monitoring,by enhancing the accuracy of geological image analysis both for scientific research and industrial applications.展开更多
For the diagnostics and health management of lithium-ion batteries,numerous models have been developed to understand their degradation characteristics.These models typically fall into two categories:data-driven models...For the diagnostics and health management of lithium-ion batteries,numerous models have been developed to understand their degradation characteristics.These models typically fall into two categories:data-driven models and physical models,each offering unique advantages but also facing limitations.Physics-informed neural networks(PINNs)provide a robust framework to integrate data-driven models with physical principles,ensuring consistency with underlying physics while enabling generalization across diverse operational conditions.This study introduces a PINN-based approach to reconstruct open circuit voltage(OCV)curves and estimate key ageing parameters at both the cell and electrode levels.These parameters include available capacity,electrode capacities,and lithium inventory capacity.The proposed method integrates OCV reconstruction models as functional components into convolutional neural networks(CNNs)and is validated using a public dataset.The results reveal that the estimated ageing parameters closely align with those obtained through offline OCV tests,with errors in reconstructed OCV curves remaining within 15 mV.This demonstrates the ability of the method to deliver fast and accurate degradation diagnostics at the electrode level,advancing the potential for precise and efficient battery health management.展开更多
Accurate estimation of evapotranspiration(ET)is crucial for efficient water resource management,particularly in the face of climate change and increasing water scarcity.This study performs a bibliometric analysis of 3...Accurate estimation of evapotranspiration(ET)is crucial for efficient water resource management,particularly in the face of climate change and increasing water scarcity.This study performs a bibliometric analysis of 352 articles and a systematic review of 35 peer-reviewed papers,selected according to PRISMA guidelines,to evaluate the performance of Hybrid Artificial Neural Networks(HANNs)in ET estimation.The findings demonstrate that HANNs,particularly those combining Multilayer Perceptrons(MLPs),Recurrent Neural Networks(RNNs),and Convolutional Neural Networks(CNNs),are highly effective in capturing the complex nonlinear relationships and tem-poral dependencies characteristic of hydrological processes.These hybrid models,often integrated with optimization algorithms and fuzzy logic frameworks,significantly improve the predictive accuracy and generalization capabilities of ET estimation.The growing adoption of advanced evaluation metrics,such as Kling-Gupta Efficiency(KGE)and Taylor Diagrams,highlights the increasing demand for more robust performance assessments beyond traditional methods.Despite the promising results,challenges remain,particularly regarding model interpretability,computational efficiency,and data scarcity.Future research should prioritize the integration of interpretability techniques,such as attention mechanisms,Local Interpretable Model-Agnostic Explanations(LIME),and feature importance analysis,to enhance model transparency and foster stakeholder trust.Additionally,improving HANN models’scalability and computational efficiency is crucial,especially for large-scale,real-world applications.Approaches such as transfer learning,parallel processing,and hyperparameter optimization will be essential in overcoming these challenges.This study underscores the transformative potential of HANN models for precise ET estimation,particularly in water-scarce and climate-vulnerable regions.By integrating CNNs for automatic feature extraction and leveraging hybrid architectures,HANNs offer considerable advantages for optimizing water management,particularly agriculture.Addressing challenges related to interpretability and scalability will be vital to ensuring the widespread deployment and operational success of HANNs in global water resource management.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
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
Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act ...Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act on two targets exhibit strong therapeutic effects and advantages against mutations.In this study,a novel computational workflow was developed to design dual-target SARS-CoV-2 candidate inhibitors with the Envelope protein and Main protease selected as the two target proteins.The drug-like molecules of our self-constructed 3D scaffold database were used as high-throughput molecular docking probes for feature extraction of two target protein pockets.A multi-layer perceptron(MLP)was employed to embed the binding affinities into a latent space as conditional vectors to control conditional distribution.Utilizing a conditional generative neural network,cG-SchNet,with 3D Euclidean group(E3)symmetries,the conditional probability distributions of molecular 3D structures were acquired and a set of novel SARS-CoV-2 dual-target candidate inhibitors were generated.The 1D probability,2D joint probability,and 2D cumulative probability distribution results indicate that the generated sets are significantly enhanced compared to the training set in the high binding affinity area.Among the 201 generated molecules,42 molecules exhibited a sum binding affinity exceeding 17.0 kcal/mol while 9 of them having a sum binding affinity exceeding 19.0 kcal/mol,demonstrating structure diversity along with strong dual-target affinities,good absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties,and ease of synthesis.Dual-target drugs are rare and difficult to find,and our“high-throughput docking-multi-conditional generation”workflow offers a wide range of options for designing or optimizing potent dual-target SARS-CoV-2 inhibitors.展开更多
基金supported by the National Natural Science Foundation of China(52422107,T2394471,and 62571319)Beijing Nova Program(20240484531)+1 种基金China Postdoctoral Science Foundation(2022M710074)and Open Research Fund Program of Beijing National Research Center for Information Science and Technology(04410304023).
文摘In the era of big data and artificial intelligence,optical neural networks(ONNs)have emerged as a promising alternative to conventional electronic approaches,offering superior parallelism,ultrafast processing speeds,and high energy efficiency[1-3].However,a major bottleneck in the practical implementation of ONNs is the absence of effective nonlinear activation functions.Self-driven photodetectors have emerged as versatile optical to electrical converters,opening innovative avenues for energy-effective and flexibly integrated activation functions in ONNs through their reconfigurable optoelectronic nonlinearity.
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funded by National Research Council of Thailand(contract No.N42A671047).
文摘Physics-informed neural networks(PINNs)have emerged as a promising class of scientific machine learning techniques that integrate governing physical laws into neural network training.Their ability to enforce differential equations,constitutive relations,and boundary conditions within the loss function provides a physically grounded alternative to traditional data-driven models,particularly for solid and structural mechanics,where data are often limited or noisy.This review offers a comprehensive assessment of recent developments in PINNs,combining bibliometric analysis,theoretical foundations,application-oriented insights,and methodological innovations.A biblio-metric survey indicates a rapid increase in publications on PINNs since 2018,with prominent research clusters focused on numerical methods,structural analysis,and forecasting.Building upon this trend,the review consolidates advance-ments across five principal application domains,including forward structural analysis,inverse modeling and parameter identification,structural and topology optimization,assessment of structural integrity,and manufacturing processes.These applications are propelled by substantial methodological advancements,encompassing rigorous enforcement of boundary conditions,modified loss functions,adaptive training,domain decomposition strategies,multi-fidelity and transfer learning approaches,as well as hybrid finite element–PINN integration.These advances address recurring challenges in solid mechanics,such as high-order governing equations,material heterogeneity,complex geometries,localized phenomena,and limited experimental data.Despite remaining challenges in computational cost,scalability,and experimental validation,PINNs are increasingly evolving into specialized,physics-aware tools for practical solid and structural mechanics applications.
文摘Red chilli powder(RCP)is a versatile spice accepted globally in diverse culinary products due to its distinct pungent characteristics and red colour.The higher market demand makes the spice vulnerable to unethical mixing,so its quality assessment is crucial.The non-destructive application of computer vision for measuring food adulteration has always attracted researchers and industry due to its robustness and feasibility.Following the current era of Food Quality 4.0 and artificial intelligence,this study follows an approach based on 1D-convolutional neural networks(CNN)and 2D-CNN models for detecting RCP adulteration.The performance evaluation metrics are used to analyse the efficiency of these models.The histogram features from the Lab colour space trained on the 1D-CNN model(BS-40 and Epoch 100)show an accuracy of 84.56%.On the other hand,the 2D-CNN model DenseNet-121(AdamW and BS-30)also shows a test accuracy of 84.62%.From the observations of this study,it is concluded that CNN models can be a promising tool for solving the adulteration detection problem in food quality evaluation.Further,internet of things-based systems can be developed to aid the industry and government agencies in monitoring the quality of RCP to harness the unethical practices of food adulteration.
基金supported by the General Program of the National Natural Science Foundation of China (Grant No.62575116)the National Natural Science Foundation of China (Grant No.62262005)+1 种基金the High-level Innovative Talents in Guizhou Province (Grant No.GCC[2023]033)the Open Project of the Text Computing and Cognitive Intelligence Ministry of Education Engineering Research Center(Grant No.TCCI250208)。
文摘The node labels collected from real-world applications are often accompanied by the occurrence of in-distribution noise(seen class nodes with wrong labels) and out-of-distribution noise(unseen class nodes with seen class labels), which significantly degrade the superior performance of recently emerged open-set graph neural networks(GNN). Nowadays, only a few researchers have attempted to introduce sample selection strategies developed in non-graph areas to limit the influence of noisy node labels. These studies often neglect the impact of inaccurate graph structure relationships, invalid utilization of noisy nodes and unlabeled nodes self-supervision information for noisy node labels constraint. More importantly, simply enhancing the accuracy of graph structure relationships or the utilization of nodes' self-supervision information still cannot minimize the influence of noisy node labels for open-set GNN. In this paper, we propose a novel RT-OGNN(robust training of open-set GNN) framework to solve the above-mentioned issues. Specifically, an effective graph structure learning module is proposed to weaken the impact of structure noise and extend the receptive field of nodes. Then, the augmented graph is sent to a pair of peer GNNs to accurately distinguish noisy node labels of labeled nodes. Third, the label propagation and multilayer perceptron-based decoder modules are simultaneously introduced to discover more supervision information from remaining nodes apart from clean nodes. Finally, we jointly optimize the above modules and open-set GNN in an end-to-end way via consistency regularization loss and cross-entropy loss, which minimizes the influence of noisy node labels and provides more supervision guidance for open-set GNN optimization.Extensive experiments on three benchmarks and various noise rates validate the superiority of RT-OGNN over state-of-the-art models.
基金supported by the National Natural Science Foundation of China(Nos.12422207 and 12372199).
文摘An efficient data-driven numerical framework is developed for transient heat conduction analysis in thin-walled structures.The proposed approach integrates spectral time discretization with neural network approximation,forming a spectral-integrated neural network(SINN)scheme tailored for problems characterized by long-time evolution.Temporal derivatives are treated through a spectral integration strategy based on orthogonal polynomial expansions,which significantly alleviates stability constraints associated with conventional time-marching schemes.A fully connected neural network is employed to approximate the temperature-related variables,while governing equa-tions and boundary conditions are enforced through a physics-informed loss formulation.Numerical investigations demonstrate that the proposed method maintains high accuracy even when large time steps are adopted,where standard numerical solvers often suffer from instability or excessive computational cost.Moreover,the framework exhibits strong robustness for ultrathin configurations with extreme aspect ratios,achieving relative errors on the order of 10−5 or lower.These results indicate that the SINN framework provides a reliable and efficient alternative for transient thermal analysis of thin-walled structures under challenging computational conditions.
文摘In this study,artificial neural networks(ANNs)were implemented to determine design parameters for an impressed current cathodic protection(ICCP)prototype.An ASTM A36 steel plate was tested in 3.5%NaCl solution,seawater,and NS4 using electrochemical impedance spectroscopy(EIS)to monitor the evolution of the substrate surface,which affects the current required to reach the protection potential(Eprot).Experimental data were collected as training datasets and analyzed using statistical methods,including box plots and correlation matrices.Subsequently,ANNs were applied to predict the current demand at different exposure times,enabling the estimation of electrochemical parameters(limiting voltage values)that can be used to optimize a self-regulating ICCP system.The obtained electrochemical parameters were then used,through Particle Swarm Optimization(PSO),to fine-tune an ANN-based proportional-integral-derivative(PID)controller for the ICCP system.
基金funded by the Ministry of Higher Education(MoHE)Malaysia through the Fundamental Research Grant Scheme—Early Career Researcher(FRGS-EC),grant number FRGSEC/1/2024/ICT02/UNIMAP/02/8.
文摘critical for guiding treatment and improving patient outcomes.Traditional molecular subtyping via immuno-histochemistry(IHC)test is invasive,time-consuming,and may not fully represent tumor heterogeneity.This study proposes a non-invasive approach using digital mammography images and deep learning algorithm for classifying breast cancer molecular subtypes.Four pretrained models,including two Convolutional Neural Networks(MobileNet_V3_Large and VGG-16)and two Vision Transformers(ViT_B_16 and ViT_Base_Patch16_Clip_224)were fine-tuned to classify images into HER2-enriched,Luminal,Normal-like,and Triple Negative subtypes.Hyperparameter tuning,including learning rate adjustment and layer freezing strategies,was applied to optimize performance.Among the evaluated models,ViT_Base_Patch16_Clip_224 achieved the highest test accuracy(94.44%),with equally high precision,recall,and F1-score of 0.94,demonstrating excellent generalization.MobileNet_V3_Large achieved the same accuracy but showed less training stability.In contrast,VGG-16 recorded the lowest performance,indicating a limitation in its generalizability for this classification task.The study also highlighted the superior performance of the Vision Transformer models over CNNs,particularly due to their ability to capture global contextual features and the benefit of CLIP-based pretraining in ViT_Base_Patch16_Clip_224.To enhance clinical applicability,a graphical user interface(GUI)named“BCMS Dx”was developed for streamlined subtype prediction.Deep learning applied to mammography has proven effective for accurate and non-invasive molecular subtyping.The proposed Vision Transformer-based model and supporting GUI offer a promising direction for augmenting diagnostic workflows,minimizing the need for invasive procedures,and advancing personalized breast cancer management.
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Project supported by the Basic Science Research Program through the National Research Foundation(NRF)of Korea funded by the Ministry of Science and ICT(No.RS-2024-00337001)。
文摘Physics-informed neural networks(PINNs)have been shown as powerful tools for solving partial differential equations(PDEs)by embedding physical laws into the network training.Despite their remarkable results,complicated problems such as irregular boundary conditions(BCs)and discontinuous or high-frequency behaviors remain persistent challenges for PINNs.For these reasons,we propose a novel two-phase framework,where a neural network is first trained to represent shape functions that can capture the irregularity of BCs in the first phase,and then these neural network-based shape functions are used to construct boundary shape functions(BSFs)that exactly satisfy both essential and natural BCs in PINNs in the second phase.This scheme is integrated into both the strong-form and energy PINN approaches,thereby improving the quality of solution prediction in the cases of irregular BCs.In addition,this study examines the benefits and limitations of these approaches in handling discontinuous and high-frequency problems.Overall,our method offers a unified and flexible solution framework that addresses key limitations of existing PINN methods with higher accuracy and stability for general PDE problems in solid mechanics.
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.
基金Supported by the National Key Research and Development Program of China(No.2023YFC3008200)the Independent Research Project of Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)(No.SML2022SP505)。
文摘Physics-informed neural networks(PINNs),as a novel artificial intelligence method for solving partial differential equations,are applicable to solve both forward and inverse problems.This study evaluates the performance of PINNs in solving the temperature diffusion equation of the seawater across six scenarios,including forward and inverse problems under three different boundary conditions.Results demonstrate that PINNs achieved consistently higher accuracy with the Dirichlet and Neumann boundary conditions compared to the Robin boundary condition for both forward and inverse problems.Inaccurate weighting of terms in the loss function can reduce model accuracy.Additionally,the sensitivity of model performance to the positioning of sampling points varied between different boundary conditions.In particular,the model under the Dirichlet boundary condition exhibited superior robustness to variations in point positions during the solutions of inverse problems.In contrast,for the Neumann and Robin boundary conditions,accuracy declines when points were sampled from identical positions or at the same time.Subsequently,the Argo observations were used to reconstruct the vertical diffusion of seawater temperature in the north-central Pacific for the applicability of PINNs in the real ocean.The PINNs successfully captured the vertical diffusion characteristics of seawater temperature,reflected the seasonal changes of vertical temperature under different topographic conditions,and revealed the influence of topography on the temperature diffusion coefficient.The PINNs were proved effective in solving the temperature diffusion equation of seawater with limited data,providing a promising technique for simulating or predicting ocean phenomena using sparse observations.
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the North Dakota Industrial Commission (NDIC) for their financial supportprovided by the University of North Dakota Computational Research Center。
文摘Accurate estimation of mineralogy from geophysical well logs is crucial for characterizing geological formations,particularly in hydrocarbon exploration,CO_(2) sequestration,and geothermal energy development.Current techniques,such as multimineral petrophysical analysis,offer details into mineralogical distribution.However,it is inherently time-intensive and demands substantial geological expertise for accurate model evaluation.Furthermore,traditional machine learning techniques often struggle to predict mineralogy accurately and sometimes produce estimations that violate fundamental physical principles.To address this,we present a new approach using Physics-Integrated Neural Networks(PINNs),that combines data-driven learning with domain-specific physical constraints,embedding petrophysical relationships directly into the neural network architecture.This approach enforces that predictions adhere to physical laws.The methodology is applied to the Broom Creek Deep Saline aquifer,a CO_(2) sequestration site in the Williston Basin,to predict the volumes of key mineral constituents—quartz,dolomite,feldspar,anhydrite,illite—along with porosity.Compared to traditional artificial neural networks (ANN),the PINN approach demonstrates higher accuracy and better generalizability,significantly enhancing predictive performance on unseen well datasets.The average mean error across the three blind wells is 0.123 for ANN and 0.042 for PINN,highlighting the superior accuracy of the PINN approach.This method reduces uncertainties in reservoir characterization by improving the reliability of mineralogy and porosity predictions,providing a more robust tool for decision-making in various subsurface geoscience applications.
文摘The integration of image analysis through deep learning(DL)into rock classification represents a significant leap forward in geological research.While traditional methods remain invaluable for their expertise and historical context,DL offers a powerful complement by enhancing the speed,objectivity,and precision of the classification process.This research explores the significance of image data augmentation techniques in optimizing the performance of convolutional neural networks(CNNs)for geological image analysis,particularly in the classification of igneous,metamorphic,and sedimentary rock types from rock thin section(RTS)images.This study primarily focuses on classic image augmentation techniques and evaluates their impact on model accuracy and precision.Results demonstrate that augmentation techniques like Equalize significantly enhance the model's classification capabilities,achieving an F1-Score of 0.9869 for igneous rocks,0.9884 for metamorphic rocks,and 0.9929 for sedimentary rocks,representing improvements compared to the baseline original results.Moreover,the weighted average F1-Score across all classes and techniques is 0.9886,indicating an enhancement.Conversely,methods like Distort lead to decreased accuracy and F1-Score,with an F1-Score of 0.949 for igneous rocks,0.954 for metamorphic rocks,and 0.9416 for sedimentary rocks,exacerbating the performance compared to the baseline.The study underscores the practicality of image data augmentation in geological image classification and advocates for the adoption of DL methods in this domain for automation and improved results.The findings of this study can benefit various fields,including remote sensing,mineral exploration,and environmental monitoring,by enhancing the accuracy of geological image analysis both for scientific research and industrial applications.
基金supported by the Beijing Natural Science Foundation(Grant No.L223013)。
文摘For the diagnostics and health management of lithium-ion batteries,numerous models have been developed to understand their degradation characteristics.These models typically fall into two categories:data-driven models and physical models,each offering unique advantages but also facing limitations.Physics-informed neural networks(PINNs)provide a robust framework to integrate data-driven models with physical principles,ensuring consistency with underlying physics while enabling generalization across diverse operational conditions.This study introduces a PINN-based approach to reconstruct open circuit voltage(OCV)curves and estimate key ageing parameters at both the cell and electrode levels.These parameters include available capacity,electrode capacities,and lithium inventory capacity.The proposed method integrates OCV reconstruction models as functional components into convolutional neural networks(CNNs)and is validated using a public dataset.The results reveal that the estimated ageing parameters closely align with those obtained through offline OCV tests,with errors in reconstructed OCV curves remaining within 15 mV.This demonstrates the ability of the method to deliver fast and accurate degradation diagnostics at the electrode level,advancing the potential for precise and efficient battery health management.
文摘Accurate estimation of evapotranspiration(ET)is crucial for efficient water resource management,particularly in the face of climate change and increasing water scarcity.This study performs a bibliometric analysis of 352 articles and a systematic review of 35 peer-reviewed papers,selected according to PRISMA guidelines,to evaluate the performance of Hybrid Artificial Neural Networks(HANNs)in ET estimation.The findings demonstrate that HANNs,particularly those combining Multilayer Perceptrons(MLPs),Recurrent Neural Networks(RNNs),and Convolutional Neural Networks(CNNs),are highly effective in capturing the complex nonlinear relationships and tem-poral dependencies characteristic of hydrological processes.These hybrid models,often integrated with optimization algorithms and fuzzy logic frameworks,significantly improve the predictive accuracy and generalization capabilities of ET estimation.The growing adoption of advanced evaluation metrics,such as Kling-Gupta Efficiency(KGE)and Taylor Diagrams,highlights the increasing demand for more robust performance assessments beyond traditional methods.Despite the promising results,challenges remain,particularly regarding model interpretability,computational efficiency,and data scarcity.Future research should prioritize the integration of interpretability techniques,such as attention mechanisms,Local Interpretable Model-Agnostic Explanations(LIME),and feature importance analysis,to enhance model transparency and foster stakeholder trust.Additionally,improving HANN models’scalability and computational efficiency is crucial,especially for large-scale,real-world applications.Approaches such as transfer learning,parallel processing,and hyperparameter optimization will be essential in overcoming these challenges.This study underscores the transformative potential of HANN models for precise ET estimation,particularly in water-scarce and climate-vulnerable regions.By integrating CNNs for automatic feature extraction and leveraging hybrid architectures,HANNs offer considerable advantages for optimizing water management,particularly agriculture.Addressing challenges related to interpretability and scalability will be vital to ensuring the widespread deployment and operational success of HANNs in global water resource management.
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 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 Interdisciplinary Innova-tion Project of“Bioarchaeology Laboratory”of Jilin University,China,and“MedicineþX”Interdisciplinary Innovation Team of Norman Bethune Health Science Center of Jilin University,China(Grant No.:2022JBGS05).
文摘Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)mutations are influenced by random and uncontrollable factors,and the risk of the next widespread epidemic remains.Dual-target drugs that synergistically act on two targets exhibit strong therapeutic effects and advantages against mutations.In this study,a novel computational workflow was developed to design dual-target SARS-CoV-2 candidate inhibitors with the Envelope protein and Main protease selected as the two target proteins.The drug-like molecules of our self-constructed 3D scaffold database were used as high-throughput molecular docking probes for feature extraction of two target protein pockets.A multi-layer perceptron(MLP)was employed to embed the binding affinities into a latent space as conditional vectors to control conditional distribution.Utilizing a conditional generative neural network,cG-SchNet,with 3D Euclidean group(E3)symmetries,the conditional probability distributions of molecular 3D structures were acquired and a set of novel SARS-CoV-2 dual-target candidate inhibitors were generated.The 1D probability,2D joint probability,and 2D cumulative probability distribution results indicate that the generated sets are significantly enhanced compared to the training set in the high binding affinity area.Among the 201 generated molecules,42 molecules exhibited a sum binding affinity exceeding 17.0 kcal/mol while 9 of them having a sum binding affinity exceeding 19.0 kcal/mol,demonstrating structure diversity along with strong dual-target affinities,good absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties,and ease of synthesis.Dual-target drugs are rare and difficult to find,and our“high-throughput docking-multi-conditional generation”workflow offers a wide range of options for designing or optimizing potent dual-target SARS-CoV-2 inhibitors.
