Drug repurposing offers a promising alternative to traditional drug development and significantly re-duces costs and timelines by identifying new therapeutic uses for existing drugs.However,the current approaches ofte...Drug repurposing offers a promising alternative to traditional drug development and significantly re-duces costs and timelines by identifying new therapeutic uses for existing drugs.However,the current approaches often rely on limited data sources and simplistic hypotheses,which restrict their ability to capture the multi-faceted nature of biological systems.This study introduces adaptive multi-view learning(AMVL),a novel methodology that integrates chemical-induced transcriptional profiles(CTPs),knowledge graph(KG)embeddings,and large language model(LLM)representations,to enhance drug repurposing predictions.AMVL incorporates an innovative similarity matrix expansion strategy and leverages multi-view learning(MVL),matrix factorization,and ensemble optimization techniques to integrate heterogeneous multi-source data.Comprehensive evaluations on benchmark datasets(Fdata-set,Cdataset,and Ydataset)and the large-scale iDrug dataset demonstrate that AMVL outperforms state-of-the-art(SOTA)methods,achieving superior accuracy in predicting drug-disease associations across multiple metrics.Literature-based validation further confirmed the model's predictive capabilities,with seven out of the top ten predictions corroborated by post-2011 evidence.To promote transparency and reproducibility,all data and codes used in this study were open-sourced,providing resources for pro-cessing CTPs,KG,and LLM-based similarity calculations,along with the complete AMVL algorithm and benchmarking procedures.By unifying diverse data modalities,AMVL offers a robust and scalable so-lution for accelerating drug discovery,fostering advancements in translational medicine and integrating multi-omics data.We aim to inspire further innovations in multi-source data integration and support the development of more precise and efficient strategies for advancing drug discovery and translational medicine.展开更多
Multi-view learning is an emerging field that aims to enhance learning performance by leveraging multiple views or sources of data across various domains.By integrating information from diverse perspectives,multi-view...Multi-view learning is an emerging field that aims to enhance learning performance by leveraging multiple views or sources of data across various domains.By integrating information from diverse perspectives,multi-view learning methods effectively enhance accuracy,robustness,and generalization capabilities.The existing research on multi-view learning can be broadly categorized into four groups in the survey based on the tasks it encompasses,namely multi-view classification approaches,multi-view semi-supervised classification approaches,multi-view clustering approaches,and multi-view semi-supervised clustering approaches.Despite its potential advantages,multi-view learning poses several challenges,including view inconsistency,view complementarity,optimal view fusion,the curse of dimensionality,scalability,limited labels,and generalization across domains.Nevertheless,these challenges have not discouraged researchers from exploring the potential of multiview learning.It continues to be an active and promising research area,capable of effectively addressing complex realworld problems.展开更多
The interactions between drugs and microbes affecting microbial abundance can lead to various diseases or reduce the effectiveness of pharmaceutical treatments.Traditional Microbe-Drug Association(MDA)determination th...The interactions between drugs and microbes affecting microbial abundance can lead to various diseases or reduce the effectiveness of pharmaceutical treatments.Traditional Microbe-Drug Association(MDA)determination through biological assays is time-consuming and costly.With the accumulation of MDA data,computational methods have become a promising approach to infer potential MDAs.Although existing methods focus on predicting whether a drug interacts with a microbe,they can rarely infer whether a drug promotes or inhibits the abundance of a given microbe.Moreover,the extreme imbalance among abundance-promoted,abundance-inhibited,and non-impacted cases remains a challenge for computational prediction methods.To address these issues,we propose a framework for predicting the imbalanced Impact of Drugs on Microbial Abundance by leveraging Multi-view Learning and Data Augmentation,named IDMA-MLDA.IDMA-MLDA employs a novel method of transforming a bipartite graph into a hypergraph,uses hypergraph convolutions to capture high-order vertex neighborhoods(macro-view),and employs graph neural networks to learn individual features of drugs and microbes(micro-view).It integrates features from both macro-view and micro-view to obtain more comprehensive representations,incorporates a data augmentation module to handle class imbalance,and uses a multilayer perceptron to predict the impact of drugs on microbial abundance.We demonstrate the superiority of IDMA-MLDA through comparisons with six baseline methods,and ablation studies affirm the contributions of each key module in IDMA-MLDA’s prediction.Furthermore,a comprehensive literature review verifies the abundance types of twelve MDAs predicted by IDMA-MLDA.展开更多
The increase in cancer drug resistance poses an enormous challenge in implementing effective therapeutic interventions.Combination therapy has emerged as an effective method to combat this resistance,but traditional m...The increase in cancer drug resistance poses an enormous challenge in implementing effective therapeutic interventions.Combination therapy has emerged as an effective method to combat this resistance,but traditional methods for identifying viable drug combinations are often cumbersome and resource intensive.Recently,computational models have been developed to simplify the prediction of viable drug combinations,thereby improving the efficiency of this field of research.However,many existing models treat drug combinations independently,ignoring the crucial interaction dynamics between them.Moreover,these models fail to exploit the complementary insights provided by cell line multiomics data.In this work,we propose MVCASyn,an innovative deep learning model that predicts synergistic drug combinations.Compared with existing models,MVCASyn combines a dual-view representation learning module to precisely extract the multilevel features of atomic interactions,and adopts a cross-attention mechanism to fuse cell line multiomics data.Our experimental results show that MVCASyn consistently outperforms the current advanced models across all the evaluation metrics.Visualization experiments of drug atomic importance scores further emphasize the ability of MVCASyn to identify key drug substructures.A case study experiment also confirms that MVCASyn is effective in practical applications.The code of MVCASyn is publicly accessible at https://doi.org/10.57760/sciencedb.31476.展开更多
Cyclohexene is an important raw material in the production of nylon.Selective hydrogenation of benzene is a key method for preparing cyclohexene.However,the Ru catalysts used in current industrial processes still face...Cyclohexene is an important raw material in the production of nylon.Selective hydrogenation of benzene is a key method for preparing cyclohexene.However,the Ru catalysts used in current industrial processes still face challenges,including high metal usage,high process costs,and low cyclohexene yield.This study utilizes existing literature data combined with machine learning methods to analyze the factors influencing benzene conversion,cyclohexene selectivity,and yield in the benzene hydrogenation to cyclohexene reaction.It constructs predictive models based on XGBoost and Random Forest algorithms.After analysis,it was found that reaction time,Ru content,and space velocity are key factors influencing cyclohexene yield,selectivity,and benzene conversion.Shapley Additive Explanations(SHAP)analysis and feature importance analysis further revealed the contribution of each variable to the reaction outcomes.Additionally,we randomly generated one million variable combinations using the Dirichlet distribution to attempt to predict high-yield catalyst formulations.This paper provides new insights into the application of machine learning in heterogeneous catalysis and offers some reference for further research.展开更多
The accurate prediction of drug absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties represents a crucial step in early drug development for reducing failure risk.Current deep learning approaches...The accurate prediction of drug absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties represents a crucial step in early drug development for reducing failure risk.Current deep learning approaches face challenges with data sparsity and information loss due to single-molecule representation limitations and isolated predictive tasks.This research proposes molecular properties prediction with parallel-view and collaborative learning(MolP-PC),a multi-view fusion and multi-task deep learning framework that integrates 1D molecular fingerprints(MFs),2D molecular graphs,and 3D geometric representations,incorporating an attention-gated fusion mechanism and multi-task adaptive learning strategy for precise ADMET property predictions.Experimental results demonstrate that MolP-PC achieves optimal performance in 27 of 54 tasks,with its multi-task learning(MTL)mechanism significantly enhancing predictive performance on small-scale datasets and surpassing single-task models in 41 of 54 tasks.Additional ablation studies and interpretability analyses confirm the significance of multi-view fusion in capturing multi-dimensional molecular information and enhancing model generalization.A case study examining the anticancer compound Oroxylin A demonstrates MolP-PC’s effective generalization in predicting key pharmacokinetic parameters such as half-life(T0.5)and clearance(CL),indicating its practical utility in drug modeling.However,the model exhibits a tendency to underestimate volume of distribution(VD),indicating potential for improvement in analyzing compounds with high tissue distribution.This study presents an efficient and interpretable approach for ADMET property prediction,establishing a novel framework for molecular optimization and risk assessment in drug development.展开更多
The uplift resistance of the soil overlying shield tunnels significantly impacts their anti-floating stability.However,research on uplift resistance concerning special-shaped shield tunnels is limited.This study combi...The uplift resistance of the soil overlying shield tunnels significantly impacts their anti-floating stability.However,research on uplift resistance concerning special-shaped shield tunnels is limited.This study combines numerical simulation with machine learning techniques to explore this issue.It presents a summary of special-shaped tunnel geometries and introduces a shape coefficient.Through the finite element software,Plaxis3D,the study simulates six key parameters—shape coefficient,burial depth ratio,tunnel’s longest horizontal length,internal friction angle,cohesion,and soil submerged bulk density—that impact uplift resistance across different conditions.Employing XGBoost and ANN methods,the feature importance of each parameter was analyzed based on the numerical simulation results.The findings demonstrate that a tunnel shape more closely resembling a circle leads to reduced uplift resistance in the overlying soil,whereas other parameters exhibit the contrary effects.Furthermore,the study reveals a diminishing trend in the feature importance of buried depth ratio,internal friction angle,tunnel longest horizontal length,cohesion,soil submerged bulk density,and shape coefficient in influencing uplift resistance.展开更多
As urbanization continues to accelerate,the challenges associated with managing transportation in metropolitan areas become increasingly complex.The surge in population density contributes to traffic congestion,impact...As urbanization continues to accelerate,the challenges associated with managing transportation in metropolitan areas become increasingly complex.The surge in population density contributes to traffic congestion,impacting travel experiences and posing safety risks.Smart urban transportation management emerges as a strategic solution,conceptualized here as a multidimensional big data problem.The success of this strategy hinges on the effective collection of information from diverse,extensive,and heterogeneous data sources,necessitating the implementation of full⁃stack Information and Communication Technology(ICT)solutions.The main idea of the work is to investigate the current technologies of Intelligent Transportation Systems(ITS)and enhance the safety of urban transportation systems.Machine learning models,trained on historical data,can predict traffic congestion,allowing for the implementation of preventive measures.Deep learning architectures,with their ability to handle complex data representations,further refine traffic predictions,contributing to more accurate and dynamic transportation management.The background of this research underscores the challenges posed by traffic congestion in metropolitan areas and emphasizes the need for advanced technological solutions.By integrating GPS and GIS technologies with machine learning algorithms,this work aims to pay attention to the development of intelligent transportation systems that not only address current challenges but also pave the way for future advancements in urban transportation management.展开更多
BACKGROUND The accurate prediction of lymph node metastasis(LNM)is crucial for managing locally advanced(T3/T4)colorectal cancer(CRC).However,both traditional histopathology and standard slide-level deep learning ofte...BACKGROUND The accurate prediction of lymph node metastasis(LNM)is crucial for managing locally advanced(T3/T4)colorectal cancer(CRC).However,both traditional histopathology and standard slide-level deep learning often fail to capture the sparse and diagnostically critical features of metastatic potential.AIM To develop and validate a case-level multiple-instance learning(MIL)framework mimicking a pathologist's comprehensive review and improve T3/T4 CRC LNM prediction.METHODS The whole-slide images of 130 patients with T3/T4 CRC were retrospectively collected.A case-level MIL framework utilising the CONCH v1.5 and UNI2-h deep learning models was trained on features from all haematoxylin and eosinstained primary tumour slides for each patient.These pathological features were subsequently integrated with clinical data,and model performance was evaluated using the area under the curve(AUC).RESULTS The case-level framework demonstrated superior LNM prediction over slide-level training,with the CONCH v1.5 model achieving a mean AUC(±SD)of 0.899±0.033 vs 0.814±0.083,respectively.Integrating pathology features with clinical data further enhanced performance,yielding a top model with a mean AUC of 0.904±0.047,in sharp contrast to a clinical-only model(mean AUC 0.584±0.084).Crucially,a pathologist’s review confirmed that the model-identified high-attention regions correspond to known high-risk histopathological features.CONCLUSION A case-level MIL framework provides a superior approach for predicting LNM in advanced CRC.This method shows promise for risk stratification and therapy decisions,requiring further validation.展开更多
Although machine learning models have achieved high enough accuracy in predicting shield position deviations,their“black box”nature makes the prediction mechanisms and decision-making processes opaque,leading to wea...Although machine learning models have achieved high enough accuracy in predicting shield position deviations,their“black box”nature makes the prediction mechanisms and decision-making processes opaque,leading to weaker explanations and practicability.This study introduces a novel explainable deep learning framework comprising the Informer model with enhanced attention mechanisms(EAMInfor)and deep learning important features(DeepLIFT),aimed at improving the prediction accuracy of shield position deviations and providing interpretability for predictive results.The EAMInfor model attempts to integrate channel attention,spatial attention,and simple attention modules to improve the Informer model's performance.The framework is tested with the four different geological conditions datasets generated from the Xiamen metro line 3,China.Results show that the EAMInfor model outperforms the traditional Informer and comparison models.The analysis with the DeepLIFT method indicates that the push thrust of push cylinder and the earth chamber pressure are the most significant features,while the stroke length of the push cylinder demonstrated lower importance.Furthermore,the variation trends in the significance of data points within input sequences exhibit substantial differences between single and composite strata.This framework not only improves predictive accuracy but also strengthens the credibility and reliability of the results.展开更多
Mental-health risk detection seeks early signs of distress from social media posts and clinical transcripts to enable timely intervention before crises.When such risks go undetected,consequences can escalate to self-h...Mental-health risk detection seeks early signs of distress from social media posts and clinical transcripts to enable timely intervention before crises.When such risks go undetected,consequences can escalate to self-harm,long-term disability,reduced productivity,and significant societal and economic burden.Despite recent advances,detecting risk from online text remains challenging due to heterogeneous language,evolving semantics,and the sequential emergence of new datasets.Effective solutions must encode clinically meaningful cues,reason about causal relations,and adapt to new domains without forgetting prior knowledge.To address these challenges,this paper presents a Continual Neuro-Symbolic Graph Learning(CNSGL)framework that unifies symbolic reasoning,causal inference,and continual learning within a single architecture.Each post is represented as a symbolic graph linking clinically relevant tags to textual content,enriched with causal edges derived from directional Point-wise Mutual Information(PMI).A two-layer Graph Convolutional Network(GCN)encodes these graphs,and a Transformer-based attention pooler aggregates node embeddings while providing interpretable tag-level importances.Continual adaptation across datasets is achieved through the Multi-Head Freeze(MH-Freeze)strategy,which freezes a shared encoder and incrementally trains lightweight task-specific heads(small classifiers attached to the shared embedding).Experimental evaluations across six diverse mental-health datasets ranging from Reddit discourse to clinical interviews,demonstrate that MH-Freeze consistently outperforms existing continual-learning baselines in both discriminative accuracy and calibration reliability.Across six datasets,MH-Freeze achieves up to 0.925 accuracy and 0.923 F1-Score,with AUPRC≥0.934 and AUROC≥0.942,consistently surpassing all continual-learning baselines.The results confirm the framework’s ability to preserve prior knowledge,adapt to domain shifts,and maintain causal interpretability,establishing CNSGL as a promising step toward robust,explainable,and lifelong mental-health risk assessment.展开更多
The solar cycle(SC),a phenomenon caused by the quasi-periodic regular activities in the Sun,occurs approximately every 11 years.Intense solar activity can disrupt the Earth’s ionosphere,affecting communication and na...The solar cycle(SC),a phenomenon caused by the quasi-periodic regular activities in the Sun,occurs approximately every 11 years.Intense solar activity can disrupt the Earth’s ionosphere,affecting communication and navigation systems.Consequently,accurately predicting the intensity of the SC holds great significance,but predicting the SC involves a long-term time series,and many existing time series forecasting methods have fallen short in terms of accuracy and efficiency.The Time-series Dense Encoder model is a deep learning solution tailored for long time series prediction.Based on a multi-layer perceptron structure,it outperforms the best previously existing models in accuracy,while being efficiently trainable on general datasets.We propose a method based on this model for SC forecasting.Using a trained model,we predict the test set from SC 19 to SC 25 with an average mean absolute percentage error of 32.02,root mean square error of 30.3,mean absolute error of 23.32,and R^(2)(coefficient of determination)of 0.76,outperforming other deep learning models in terms of accuracy and training efficiency on sunspot number datasets.Subsequently,we use it to predict the peaks of SC 25 and SC 26.For SC 25,the peak time has ended,but a stronger peak is predicted for SC 26,of 199.3,within a range of 170.8-221.9,projected to occur during April 2034.展开更多
Nasopharyngeal carcinoma(NPC)is a malignant tumor prevalent in southern China and Southeast Asia,where its early detection is crucial for improving patient prognosis and reducing mortality rates.However,existing scree...Nasopharyngeal carcinoma(NPC)is a malignant tumor prevalent in southern China and Southeast Asia,where its early detection is crucial for improving patient prognosis and reducing mortality rates.However,existing screening methods suffer from limitations in accuracy and accessibility,hindering their application in large-scale population screening.In this work,a surface-enhanced Raman spectroscopy(SERS)-based method was established to explore the profiles of different stratified components in saliva from NPC and healthy subjects after fractionation processing.The study findings indicate that all fractionated samples exhibit diseaseassociated molecular signaling differences,where small-molecule(molecular weight cut-offvalue is 10 kDa)demonstrating superior classification capabilities with sensitivity of 90.5%and speci-ficity of 75.6%,area under receiver operating characteristic(ROC)curve of 0:925±0:031.The primary objective of this study was to qualitatively explore patterns in saliva composition across groups.The proposed SERS detection strategy for fractionated saliva offers novel insights for enhancing the sensitivity and reliability of noninvasive NPC screening,laying the foundation for translational application in large-scale clinical settings.展开更多
Unmanned Aerial Vehicles(UAVs)have become integral components in smart city infrastructures,supporting applications such as emergency response,surveillance,and data collection.However,the high mobility and dynamic top...Unmanned Aerial Vehicles(UAVs)have become integral components in smart city infrastructures,supporting applications such as emergency response,surveillance,and data collection.However,the high mobility and dynamic topology of Flying Ad Hoc Networks(FANETs)present significant challenges for maintaining reliable,low-latency communication.Conventional geographic routing protocols often struggle in situations where link quality varies and mobility patterns are unpredictable.To overcome these limitations,this paper proposes an improved routing protocol based on reinforcement learning.This new approach integrates Q-learning with mechanisms that are both link-aware and mobility-aware.The proposed method optimizes the selection of relay nodes by using an adaptive reward function that takes into account energy consumption,delay,and link quality.Additionally,a Kalman filter is integrated to predict UAV mobility,improving the stability of communication links under dynamic network conditions.Simulation experiments were conducted using realistic scenarios,varying the number of UAVs to assess scalability.An analysis was conducted on key performance metrics,including the packet delivery ratio,end-to-end delay,and total energy consumption.The results demonstrate that the proposed approach significantly improves the packet delivery ratio by 12%–15%and reduces delay by up to 25.5%when compared to conventional GEO and QGEO protocols.However,this improvement comes at the cost of higher energy consumption due to additional computations and control overhead.Despite this trade-off,the proposed solution ensures reliable and efficient communication,making it well-suited for large-scale UAV networks operating in complex urban environments.展开更多
Background:Stomach cancer(SC)is one of the most lethal malignancies worldwide due to late-stage diagnosis and limited treatment.The transcriptomic,epigenomic,and proteomic,etc.,omics datasets generated by high-through...Background:Stomach cancer(SC)is one of the most lethal malignancies worldwide due to late-stage diagnosis and limited treatment.The transcriptomic,epigenomic,and proteomic,etc.,omics datasets generated by high-throughput sequencing technology have become prominent in biomedical research,and they reveal molecular aspects of cancer diagnosis and therapy.Despite the development of advanced sequencing technology,the presence of high-dimensionality in multi-omics data makes it challenging to interpret the data.Methods:In this study,we introduce RankXLAN,an explainable ensemble-based multi-omics framework that integrates feature selection(FS),ensemble learning,bioinformatics,and in-silico validation for robust biomarker detection,potential therapeutic drug-repurposing candidates’identification,and classification of SC.To enhance the interpretability of the model,we incorporated explainable artificial intelligence(SHapley Additive exPlanations analysis),as well as accuracy,precision,F1-score,recall,cross-validation,specificity,likelihood ratio(LR)+,LR−,and Youden index results.Results:The experimental results showed that the top four FS algorithms achieved improved results when applied to the ensemble learning classification model.The proposed ensemble model produced an area under the curve(AUC)score of 0.994 for gene expression,0.97 for methylation,and 0.96 for miRNA expression data.Through the integration of bioinformatics and ML approach of the transcriptomic and epigenomic multi-omics dataset,we identified potential marker genes,namely,UBE2D2,HPCAL4,IGHA1,DPT,and FN3K.In-silico molecular docking revealed a strong binding affinity between ANKRD13C and the FDA-approved drug Everolimus(binding affinity−10.1 kcal/mol),identifying ANKRD13C as a potential therapeutic drug-repurposing target for SC.Conclusion:The proposed framework RankXLAN outperforms other existing frameworks for serum biomarker identification,therapeutic target identification,and SC classification with multi-omics datasets.展开更多
Graph Federated Learning(GFL)has shown great potential in privacy protection and distributed intelligence through distributed collaborative training of graph-structured data without sharing raw information.However,exi...Graph Federated Learning(GFL)has shown great potential in privacy protection and distributed intelligence through distributed collaborative training of graph-structured data without sharing raw information.However,existing GFL approaches often lack the capability for comprehensive feature extraction and adaptive optimization,particularly in non-independent and identically distributed(NON-IID)scenarios where balancing global structural understanding and local node-level detail remains a challenge.To this end,this paper proposes a novel framework called GFL-SAR(Graph Federated Collaborative Learning Framework Based on Structural Amplification and Attention Refinement),which enhances the representation learning capability of graph data through a dual-branch collaborative design.Specifically,we propose the Structural Insight Amplifier(SIA),which utilizes an improved Graph Convolutional Network(GCN)to strengthen structural awareness and improve modeling of topological patterns.In parallel,we propose the Attentive Relational Refiner(ARR),which employs an enhanced Graph Attention Network(GAT)to perform fine-grained modeling of node relationships and neighborhood features,thereby improving the expressiveness of local interactions and preserving critical contextual information.GFL-SAR effectively integrates multi-scale features from every branch via feature fusion and federated optimization,thereby addressing existing GFL limitations in structural modeling and feature representation.Experiments on standard benchmark datasets including Cora,Citeseer,Polblogs,and Cora_ML demonstrate that GFL-SAR achieves superior performance in classification accuracy,convergence speed,and robustness compared to existing methods,confirming its effectiveness and generalizability in GFL tasks.展开更多
Wearable sensors integrated with deep learning techniques have the potential to revolutionize seamless human-machine interfaces for real-time health monitoring,clinical diagnosis,and robotic applications.Nevertheless,...Wearable sensors integrated with deep learning techniques have the potential to revolutionize seamless human-machine interfaces for real-time health monitoring,clinical diagnosis,and robotic applications.Nevertheless,it remains a critical challenge to simultaneously achieve desirable mechanical and electrical performance along with biocompatibility,adhesion,self-healing,and environmental robustness with excellent sensing metrics.Herein,we report a multifunctional,anti-freezing,selfadhesive,and self-healable organogel pressure sensor composed of cobalt nanoparticle encapsulated nitrogen-doped carbon nanotubes(CoN CNT)embedded in a polyvinyl alcohol-gelatin(PVA/GLE)matrix.Fabricated using a binary solvent system of water and ethylene glycol(EG),the CoN CNT/PVA/GLE organogel exhibits excellent flexibility,biocompatibility,and temperature tolerance with remarkable environmental stability.Electrochemical impedance spectroscopy confirms near-stable performance across a broad humidity range(40%-95%RH).Freeze-tolerant conductivity under sub-zero conditions(-20℃)is attributed to the synergistic role of CoN CNT and EG,preserving mobility and network integrity.The Co N CNT/PVA/GLE organogel sensor exhibits high sensitivity of 5.75 k Pa^(-1)in the detection range from 0 to 20 k Pa,ideal for subtle biomechanical motion detection.A smart human-machine interface for English letter recognition using deep learning achieved 98%accuracy.The organogel sensor utility was extended to detect human gestures like finger bending,wrist motion,and throat vibration during speech.展开更多
The viscosity of refining slags plays a critical role in metallurgical processes.However,obtaining accurate viscosity data remains challenging due to the complexities of high-temperature experiments,often relying on e...The viscosity of refining slags plays a critical role in metallurgical processes.However,obtaining accurate viscosity data remains challenging due to the complexities of high-temperature experiments,often relying on empirical models with limited predictive capabilities.This study focuses on the influence of optical basicity on viscosity in CaO-Al_(2)O_(3)-based refining slags,leveraging machine learning to address data scarcity and improve prediction accuracy.An automated framework for algorithm integration,parameter tuning,and evaluation ranking framework(Auto-APE)is employed to develop customized data-driven models for various slag systems,including CaO-Al_(2)O_(3)-SiO_(2),CaO-Al_(2)O_(3)-CaF_(2),CaO-Al_(2)O_(3)-SiO_(2)-MgO,and CaO-Al_(2)O_(3)-SiO_(2)-MgO-CaF_(2).By incorporating optical basicity as a key feature,the models achieve an average validation error of 8.0%to 15.1%,significantly outperforming traditional empirical models.Additionally,symbolic regression is introduced to rapidly construct domain-specific features,such as optical basicity-like descriptors,offering a potential breakthrough in performance prediction for small datasets.This work highlights the critical role of domain-specific knowledge in understanding and predicting viscosity,providing a robust machine learning-based approach for optimizing refining slag properties.展开更多
Lithium-ion batteries(LIBs)are widely deployed,from grid-scale storage to electric vehicles.LIBs remain stationary most of their service life,where calendar aging degrades capacity.Understanding the mechanisms of LIB ...Lithium-ion batteries(LIBs)are widely deployed,from grid-scale storage to electric vehicles.LIBs remain stationary most of their service life,where calendar aging degrades capacity.Understanding the mechanisms of LIB calendar aging is crucial for extending battery lifespan.However,LIB calendar aging is influenced by multiple factors,including battery material,its state,and storage environment.Calendar aging experiments are also time-consuming,costly,and lack standardized testing conditions.This study employs a data-driven approach to establish a cross-scale database linking materials,side-reaction mechanisms,and calendar aging of LIBs.MELODI(Mechanism-informed,Explainable,Learning-based Optimization for Degradation Identification)is proposed to identify calendar aging mechanisms and quantify the effects of multi-scale factors.Results reveal that cathode material loss drives up to 91.42%of calendar aging degradation in high-nickel(Ni)batteries,while solid electrolyte interphase growth dominates in lithium iron phosphate(LFP)and low-Ni batteries,contributing up to 82.43%of degradation in LFP batteries and 99.10%of decay in low-Ni batteries,respectively.This study systematically quantifies calendar aging in commercial LIBs under varying materials,states of charge,and temperatures.These findings offer quantitative guidance for experimental design or battery use,and implications for emerging applications like aerial robotics,vehicle-to-grid,and embodied intelligence systems.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.:62101087)the China Postdoctoral Science Foundation(Grant No.:2021MD703942)+2 种基金the Chongqing Postdoctoral Research Project Special Funding,China(Grant No.:2021XM2016)the Science Foundation of Chongqing Municipal Commission of Education,China(Grant No.:KJQN202100642)the Chongqing Natural Science Foundation,China(Grant No.:cstc2021jcyj-msxmX0834).
文摘Drug repurposing offers a promising alternative to traditional drug development and significantly re-duces costs and timelines by identifying new therapeutic uses for existing drugs.However,the current approaches often rely on limited data sources and simplistic hypotheses,which restrict their ability to capture the multi-faceted nature of biological systems.This study introduces adaptive multi-view learning(AMVL),a novel methodology that integrates chemical-induced transcriptional profiles(CTPs),knowledge graph(KG)embeddings,and large language model(LLM)representations,to enhance drug repurposing predictions.AMVL incorporates an innovative similarity matrix expansion strategy and leverages multi-view learning(MVL),matrix factorization,and ensemble optimization techniques to integrate heterogeneous multi-source data.Comprehensive evaluations on benchmark datasets(Fdata-set,Cdataset,and Ydataset)and the large-scale iDrug dataset demonstrate that AMVL outperforms state-of-the-art(SOTA)methods,achieving superior accuracy in predicting drug-disease associations across multiple metrics.Literature-based validation further confirmed the model's predictive capabilities,with seven out of the top ten predictions corroborated by post-2011 evidence.To promote transparency and reproducibility,all data and codes used in this study were open-sourced,providing resources for pro-cessing CTPs,KG,and LLM-based similarity calculations,along with the complete AMVL algorithm and benchmarking procedures.By unifying diverse data modalities,AMVL offers a robust and scalable so-lution for accelerating drug discovery,fostering advancements in translational medicine and integrating multi-omics data.We aim to inspire further innovations in multi-source data integration and support the development of more precise and efficient strategies for advancing drug discovery and translational medicine.
基金supported in part by the Major Key Project of PCL,China(PCL2023AS7-1 and PCL2023A09)in part by the National Key R&D Program of China(2023YFA1011601)+1 种基金in part by the National Natural Science Foundation of China(Grant Nos.62106224 and U21A20478)in part by the Guangzhou Science and Technology Plan Project(2024A04J3749).
文摘Multi-view learning is an emerging field that aims to enhance learning performance by leveraging multiple views or sources of data across various domains.By integrating information from diverse perspectives,multi-view learning methods effectively enhance accuracy,robustness,and generalization capabilities.The existing research on multi-view learning can be broadly categorized into four groups in the survey based on the tasks it encompasses,namely multi-view classification approaches,multi-view semi-supervised classification approaches,multi-view clustering approaches,and multi-view semi-supervised clustering approaches.Despite its potential advantages,multi-view learning poses several challenges,including view inconsistency,view complementarity,optimal view fusion,the curse of dimensionality,scalability,limited labels,and generalization across domains.Nevertheless,these challenges have not discouraged researchers from exploring the potential of multiview learning.It continues to be an active and promising research area,capable of effectively addressing complex realworld problems.
基金supported by the National Natural Science Foundation of China(No.62372375)the Shaanxi Province Key R&D Program(No.2023-YBSF-114)the CAAI-Huawei MindSpore Open Fund(No.CAAIXSJLJJ-2022-035A).
文摘The interactions between drugs and microbes affecting microbial abundance can lead to various diseases or reduce the effectiveness of pharmaceutical treatments.Traditional Microbe-Drug Association(MDA)determination through biological assays is time-consuming and costly.With the accumulation of MDA data,computational methods have become a promising approach to infer potential MDAs.Although existing methods focus on predicting whether a drug interacts with a microbe,they can rarely infer whether a drug promotes or inhibits the abundance of a given microbe.Moreover,the extreme imbalance among abundance-promoted,abundance-inhibited,and non-impacted cases remains a challenge for computational prediction methods.To address these issues,we propose a framework for predicting the imbalanced Impact of Drugs on Microbial Abundance by leveraging Multi-view Learning and Data Augmentation,named IDMA-MLDA.IDMA-MLDA employs a novel method of transforming a bipartite graph into a hypergraph,uses hypergraph convolutions to capture high-order vertex neighborhoods(macro-view),and employs graph neural networks to learn individual features of drugs and microbes(micro-view).It integrates features from both macro-view and micro-view to obtain more comprehensive representations,incorporates a data augmentation module to handle class imbalance,and uses a multilayer perceptron to predict the impact of drugs on microbial abundance.We demonstrate the superiority of IDMA-MLDA through comparisons with six baseline methods,and ablation studies affirm the contributions of each key module in IDMA-MLDA’s prediction.Furthermore,a comprehensive literature review verifies the abundance types of twelve MDAs predicted by IDMA-MLDA.
基金supported in part by the National Natural Science Foundation of China under Grant Nos.U22A2041,62272309,and 62472202the National Funded Postdoctoral Program of China under Grant No.G2C20233162the Science and Technology Major Project of Changsha under Grant No.kh2402004.
文摘The increase in cancer drug resistance poses an enormous challenge in implementing effective therapeutic interventions.Combination therapy has emerged as an effective method to combat this resistance,but traditional methods for identifying viable drug combinations are often cumbersome and resource intensive.Recently,computational models have been developed to simplify the prediction of viable drug combinations,thereby improving the efficiency of this field of research.However,many existing models treat drug combinations independently,ignoring the crucial interaction dynamics between them.Moreover,these models fail to exploit the complementary insights provided by cell line multiomics data.In this work,we propose MVCASyn,an innovative deep learning model that predicts synergistic drug combinations.Compared with existing models,MVCASyn combines a dual-view representation learning module to precisely extract the multilevel features of atomic interactions,and adopts a cross-attention mechanism to fuse cell line multiomics data.Our experimental results show that MVCASyn consistently outperforms the current advanced models across all the evaluation metrics.Visualization experiments of drug atomic importance scores further emphasize the ability of MVCASyn to identify key drug substructures.A case study experiment also confirms that MVCASyn is effective in practical applications.The code of MVCASyn is publicly accessible at https://doi.org/10.57760/sciencedb.31476.
基金Supported by CAS Basic and Interdisciplinary Frontier Scientific Research Pilot Project(XDB1190300,XDB1190302)Youth Innovation Promotion Association CAS(Y2021056)+1 种基金Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy(YLU-DNL Fund 2022007)The special fund for Science and Technology Innovation Teams of Shanxi Province(202304051001007)。
文摘Cyclohexene is an important raw material in the production of nylon.Selective hydrogenation of benzene is a key method for preparing cyclohexene.However,the Ru catalysts used in current industrial processes still face challenges,including high metal usage,high process costs,and low cyclohexene yield.This study utilizes existing literature data combined with machine learning methods to analyze the factors influencing benzene conversion,cyclohexene selectivity,and yield in the benzene hydrogenation to cyclohexene reaction.It constructs predictive models based on XGBoost and Random Forest algorithms.After analysis,it was found that reaction time,Ru content,and space velocity are key factors influencing cyclohexene yield,selectivity,and benzene conversion.Shapley Additive Explanations(SHAP)analysis and feature importance analysis further revealed the contribution of each variable to the reaction outcomes.Additionally,we randomly generated one million variable combinations using the Dirichlet distribution to attempt to predict high-yield catalyst formulations.This paper provides new insights into the application of machine learning in heterogeneous catalysis and offers some reference for further research.
基金supported by the research on key technologies for monitoring and identifying drug abuse of anesthetic drugs and psychotropic drugs,and intervention for addiction(No.2023YFC3304200)the program of a study on the diagnosis of addiction to synthetic cannabinoids and methods of assessing the risk of abuse(No.2022YFC3300905)+1 种基金the program of Ab initio design and generation of AI models for small molecule ligands based on target structures(No.2022PE0AC03)ZHIJIANG LAB.
文摘The accurate prediction of drug absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties represents a crucial step in early drug development for reducing failure risk.Current deep learning approaches face challenges with data sparsity and information loss due to single-molecule representation limitations and isolated predictive tasks.This research proposes molecular properties prediction with parallel-view and collaborative learning(MolP-PC),a multi-view fusion and multi-task deep learning framework that integrates 1D molecular fingerprints(MFs),2D molecular graphs,and 3D geometric representations,incorporating an attention-gated fusion mechanism and multi-task adaptive learning strategy for precise ADMET property predictions.Experimental results demonstrate that MolP-PC achieves optimal performance in 27 of 54 tasks,with its multi-task learning(MTL)mechanism significantly enhancing predictive performance on small-scale datasets and surpassing single-task models in 41 of 54 tasks.Additional ablation studies and interpretability analyses confirm the significance of multi-view fusion in capturing multi-dimensional molecular information and enhancing model generalization.A case study examining the anticancer compound Oroxylin A demonstrates MolP-PC’s effective generalization in predicting key pharmacokinetic parameters such as half-life(T0.5)and clearance(CL),indicating its practical utility in drug modeling.However,the model exhibits a tendency to underestimate volume of distribution(VD),indicating potential for improvement in analyzing compounds with high tissue distribution.This study presents an efficient and interpretable approach for ADMET property prediction,establishing a novel framework for molecular optimization and risk assessment in drug development.
基金Guangzhou Metro Scientific Research Project(No.JT204-100111-23001)Chongqing Municipal Special Project for Technological Innovation and Application Development(No.CSTB2022TIAD-KPX0101)Science and Technology Research and Development Program of China State Railway Group Co.,Ltd.(No.N2023G045)。
文摘The uplift resistance of the soil overlying shield tunnels significantly impacts their anti-floating stability.However,research on uplift resistance concerning special-shaped shield tunnels is limited.This study combines numerical simulation with machine learning techniques to explore this issue.It presents a summary of special-shaped tunnel geometries and introduces a shape coefficient.Through the finite element software,Plaxis3D,the study simulates six key parameters—shape coefficient,burial depth ratio,tunnel’s longest horizontal length,internal friction angle,cohesion,and soil submerged bulk density—that impact uplift resistance across different conditions.Employing XGBoost and ANN methods,the feature importance of each parameter was analyzed based on the numerical simulation results.The findings demonstrate that a tunnel shape more closely resembling a circle leads to reduced uplift resistance in the overlying soil,whereas other parameters exhibit the contrary effects.Furthermore,the study reveals a diminishing trend in the feature importance of buried depth ratio,internal friction angle,tunnel longest horizontal length,cohesion,soil submerged bulk density,and shape coefficient in influencing uplift resistance.
文摘As urbanization continues to accelerate,the challenges associated with managing transportation in metropolitan areas become increasingly complex.The surge in population density contributes to traffic congestion,impacting travel experiences and posing safety risks.Smart urban transportation management emerges as a strategic solution,conceptualized here as a multidimensional big data problem.The success of this strategy hinges on the effective collection of information from diverse,extensive,and heterogeneous data sources,necessitating the implementation of full⁃stack Information and Communication Technology(ICT)solutions.The main idea of the work is to investigate the current technologies of Intelligent Transportation Systems(ITS)and enhance the safety of urban transportation systems.Machine learning models,trained on historical data,can predict traffic congestion,allowing for the implementation of preventive measures.Deep learning architectures,with their ability to handle complex data representations,further refine traffic predictions,contributing to more accurate and dynamic transportation management.The background of this research underscores the challenges posed by traffic congestion in metropolitan areas and emphasizes the need for advanced technological solutions.By integrating GPS and GIS technologies with machine learning algorithms,this work aims to pay attention to the development of intelligent transportation systems that not only address current challenges but also pave the way for future advancements in urban transportation management.
基金Supported by Chongqing Medical Scientific Research Project(Joint Project of Chongqing Health Commission and Science and Technology Bureau),No.2023MSXM060.
文摘BACKGROUND The accurate prediction of lymph node metastasis(LNM)is crucial for managing locally advanced(T3/T4)colorectal cancer(CRC).However,both traditional histopathology and standard slide-level deep learning often fail to capture the sparse and diagnostically critical features of metastatic potential.AIM To develop and validate a case-level multiple-instance learning(MIL)framework mimicking a pathologist's comprehensive review and improve T3/T4 CRC LNM prediction.METHODS The whole-slide images of 130 patients with T3/T4 CRC were retrospectively collected.A case-level MIL framework utilising the CONCH v1.5 and UNI2-h deep learning models was trained on features from all haematoxylin and eosinstained primary tumour slides for each patient.These pathological features were subsequently integrated with clinical data,and model performance was evaluated using the area under the curve(AUC).RESULTS The case-level framework demonstrated superior LNM prediction over slide-level training,with the CONCH v1.5 model achieving a mean AUC(±SD)of 0.899±0.033 vs 0.814±0.083,respectively.Integrating pathology features with clinical data further enhanced performance,yielding a top model with a mean AUC of 0.904±0.047,in sharp contrast to a clinical-only model(mean AUC 0.584±0.084).Crucially,a pathologist’s review confirmed that the model-identified high-attention regions correspond to known high-risk histopathological features.CONCLUSION A case-level MIL framework provides a superior approach for predicting LNM in advanced CRC.This method shows promise for risk stratification and therapy decisions,requiring further validation.
基金supported by the National Natural Science Foundation of China(Grant Nos.52378392,52408356)the Foal Eagle Program Youth Top-notch Talent Project of Fujian Province,China(Grant No.00387088).
文摘Although machine learning models have achieved high enough accuracy in predicting shield position deviations,their“black box”nature makes the prediction mechanisms and decision-making processes opaque,leading to weaker explanations and practicability.This study introduces a novel explainable deep learning framework comprising the Informer model with enhanced attention mechanisms(EAMInfor)and deep learning important features(DeepLIFT),aimed at improving the prediction accuracy of shield position deviations and providing interpretability for predictive results.The EAMInfor model attempts to integrate channel attention,spatial attention,and simple attention modules to improve the Informer model's performance.The framework is tested with the four different geological conditions datasets generated from the Xiamen metro line 3,China.Results show that the EAMInfor model outperforms the traditional Informer and comparison models.The analysis with the DeepLIFT method indicates that the push thrust of push cylinder and the earth chamber pressure are the most significant features,while the stroke length of the push cylinder demonstrated lower importance.Furthermore,the variation trends in the significance of data points within input sequences exhibit substantial differences between single and composite strata.This framework not only improves predictive accuracy but also strengthens the credibility and reliability of the results.
基金supported by the National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIT)(RS-2025-00518960)in part by the National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIT)(RS-2025-00563192).
文摘Mental-health risk detection seeks early signs of distress from social media posts and clinical transcripts to enable timely intervention before crises.When such risks go undetected,consequences can escalate to self-harm,long-term disability,reduced productivity,and significant societal and economic burden.Despite recent advances,detecting risk from online text remains challenging due to heterogeneous language,evolving semantics,and the sequential emergence of new datasets.Effective solutions must encode clinically meaningful cues,reason about causal relations,and adapt to new domains without forgetting prior knowledge.To address these challenges,this paper presents a Continual Neuro-Symbolic Graph Learning(CNSGL)framework that unifies symbolic reasoning,causal inference,and continual learning within a single architecture.Each post is represented as a symbolic graph linking clinically relevant tags to textual content,enriched with causal edges derived from directional Point-wise Mutual Information(PMI).A two-layer Graph Convolutional Network(GCN)encodes these graphs,and a Transformer-based attention pooler aggregates node embeddings while providing interpretable tag-level importances.Continual adaptation across datasets is achieved through the Multi-Head Freeze(MH-Freeze)strategy,which freezes a shared encoder and incrementally trains lightweight task-specific heads(small classifiers attached to the shared embedding).Experimental evaluations across six diverse mental-health datasets ranging from Reddit discourse to clinical interviews,demonstrate that MH-Freeze consistently outperforms existing continual-learning baselines in both discriminative accuracy and calibration reliability.Across six datasets,MH-Freeze achieves up to 0.925 accuracy and 0.923 F1-Score,with AUPRC≥0.934 and AUROC≥0.942,consistently surpassing all continual-learning baselines.The results confirm the framework’s ability to preserve prior knowledge,adapt to domain shifts,and maintain causal interpretability,establishing CNSGL as a promising step toward robust,explainable,and lifelong mental-health risk assessment.
基金supported by the Academic Research Projects of Beijing Union University(ZK20202204)the National Natural Science Foundation of China(12250005,12073040,12273059,11973056,12003051,11573037,12073041,11427901,11572005,11611530679 and 12473052)+1 种基金the Strategic Priority Research Program of the China Academy of Sciences(XDB0560000,XDA15052200,XDB09040200,XDA15010700,XDB0560301,and XDA15320102)the Chinese Meridian Project(CMP).
文摘The solar cycle(SC),a phenomenon caused by the quasi-periodic regular activities in the Sun,occurs approximately every 11 years.Intense solar activity can disrupt the Earth’s ionosphere,affecting communication and navigation systems.Consequently,accurately predicting the intensity of the SC holds great significance,but predicting the SC involves a long-term time series,and many existing time series forecasting methods have fallen short in terms of accuracy and efficiency.The Time-series Dense Encoder model is a deep learning solution tailored for long time series prediction.Based on a multi-layer perceptron structure,it outperforms the best previously existing models in accuracy,while being efficiently trainable on general datasets.We propose a method based on this model for SC forecasting.Using a trained model,we predict the test set from SC 19 to SC 25 with an average mean absolute percentage error of 32.02,root mean square error of 30.3,mean absolute error of 23.32,and R^(2)(coefficient of determination)of 0.76,outperforming other deep learning models in terms of accuracy and training efficiency on sunspot number datasets.Subsequently,we use it to predict the peaks of SC 25 and SC 26.For SC 25,the peak time has ended,but a stronger peak is predicted for SC 26,of 199.3,within a range of 170.8-221.9,projected to occur during April 2034.
基金financially supported by National Natural Science Foundation ofChina(No.12374405)Provincial Science Foundation for Distinguished Young Scholars of Fujian(No.2024J010024)+1 种基金Natural Science Foundation of Fujian Province of China(No.2023J011267)Major Research Projects for Young and Middle-aged Researchers of Fujian Provincial Health Commission(No.2021ZQNZD010).
文摘Nasopharyngeal carcinoma(NPC)is a malignant tumor prevalent in southern China and Southeast Asia,where its early detection is crucial for improving patient prognosis and reducing mortality rates.However,existing screening methods suffer from limitations in accuracy and accessibility,hindering their application in large-scale population screening.In this work,a surface-enhanced Raman spectroscopy(SERS)-based method was established to explore the profiles of different stratified components in saliva from NPC and healthy subjects after fractionation processing.The study findings indicate that all fractionated samples exhibit diseaseassociated molecular signaling differences,where small-molecule(molecular weight cut-offvalue is 10 kDa)demonstrating superior classification capabilities with sensitivity of 90.5%and speci-ficity of 75.6%,area under receiver operating characteristic(ROC)curve of 0:925±0:031.The primary objective of this study was to qualitatively explore patterns in saliva composition across groups.The proposed SERS detection strategy for fractionated saliva offers novel insights for enhancing the sensitivity and reliability of noninvasive NPC screening,laying the foundation for translational application in large-scale clinical settings.
基金funded by Hung Yen University of Technology and Education under grand number UTEHY.L.2025.62.
文摘Unmanned Aerial Vehicles(UAVs)have become integral components in smart city infrastructures,supporting applications such as emergency response,surveillance,and data collection.However,the high mobility and dynamic topology of Flying Ad Hoc Networks(FANETs)present significant challenges for maintaining reliable,low-latency communication.Conventional geographic routing protocols often struggle in situations where link quality varies and mobility patterns are unpredictable.To overcome these limitations,this paper proposes an improved routing protocol based on reinforcement learning.This new approach integrates Q-learning with mechanisms that are both link-aware and mobility-aware.The proposed method optimizes the selection of relay nodes by using an adaptive reward function that takes into account energy consumption,delay,and link quality.Additionally,a Kalman filter is integrated to predict UAV mobility,improving the stability of communication links under dynamic network conditions.Simulation experiments were conducted using realistic scenarios,varying the number of UAVs to assess scalability.An analysis was conducted on key performance metrics,including the packet delivery ratio,end-to-end delay,and total energy consumption.The results demonstrate that the proposed approach significantly improves the packet delivery ratio by 12%–15%and reduces delay by up to 25.5%when compared to conventional GEO and QGEO protocols.However,this improvement comes at the cost of higher energy consumption due to additional computations and control overhead.Despite this trade-off,the proposed solution ensures reliable and efficient communication,making it well-suited for large-scale UAV networks operating in complex urban environments.
基金the Deanship of Research and Graduate Studies at King Khalid University,KSA,for funding this work through the Large Research Project under grant number RGP2/164/46.
文摘Background:Stomach cancer(SC)is one of the most lethal malignancies worldwide due to late-stage diagnosis and limited treatment.The transcriptomic,epigenomic,and proteomic,etc.,omics datasets generated by high-throughput sequencing technology have become prominent in biomedical research,and they reveal molecular aspects of cancer diagnosis and therapy.Despite the development of advanced sequencing technology,the presence of high-dimensionality in multi-omics data makes it challenging to interpret the data.Methods:In this study,we introduce RankXLAN,an explainable ensemble-based multi-omics framework that integrates feature selection(FS),ensemble learning,bioinformatics,and in-silico validation for robust biomarker detection,potential therapeutic drug-repurposing candidates’identification,and classification of SC.To enhance the interpretability of the model,we incorporated explainable artificial intelligence(SHapley Additive exPlanations analysis),as well as accuracy,precision,F1-score,recall,cross-validation,specificity,likelihood ratio(LR)+,LR−,and Youden index results.Results:The experimental results showed that the top four FS algorithms achieved improved results when applied to the ensemble learning classification model.The proposed ensemble model produced an area under the curve(AUC)score of 0.994 for gene expression,0.97 for methylation,and 0.96 for miRNA expression data.Through the integration of bioinformatics and ML approach of the transcriptomic and epigenomic multi-omics dataset,we identified potential marker genes,namely,UBE2D2,HPCAL4,IGHA1,DPT,and FN3K.In-silico molecular docking revealed a strong binding affinity between ANKRD13C and the FDA-approved drug Everolimus(binding affinity−10.1 kcal/mol),identifying ANKRD13C as a potential therapeutic drug-repurposing target for SC.Conclusion:The proposed framework RankXLAN outperforms other existing frameworks for serum biomarker identification,therapeutic target identification,and SC classification with multi-omics datasets.
基金supported by National Natural Science Foundation of China(62466045)Inner Mongolia Natural Science Foundation Project(2021LHMS06003)Inner Mongolia University Basic Research Business Fee Project(114).
文摘Graph Federated Learning(GFL)has shown great potential in privacy protection and distributed intelligence through distributed collaborative training of graph-structured data without sharing raw information.However,existing GFL approaches often lack the capability for comprehensive feature extraction and adaptive optimization,particularly in non-independent and identically distributed(NON-IID)scenarios where balancing global structural understanding and local node-level detail remains a challenge.To this end,this paper proposes a novel framework called GFL-SAR(Graph Federated Collaborative Learning Framework Based on Structural Amplification and Attention Refinement),which enhances the representation learning capability of graph data through a dual-branch collaborative design.Specifically,we propose the Structural Insight Amplifier(SIA),which utilizes an improved Graph Convolutional Network(GCN)to strengthen structural awareness and improve modeling of topological patterns.In parallel,we propose the Attentive Relational Refiner(ARR),which employs an enhanced Graph Attention Network(GAT)to perform fine-grained modeling of node relationships and neighborhood features,thereby improving the expressiveness of local interactions and preserving critical contextual information.GFL-SAR effectively integrates multi-scale features from every branch via feature fusion and federated optimization,thereby addressing existing GFL limitations in structural modeling and feature representation.Experiments on standard benchmark datasets including Cora,Citeseer,Polblogs,and Cora_ML demonstrate that GFL-SAR achieves superior performance in classification accuracy,convergence speed,and robustness compared to existing methods,confirming its effectiveness and generalizability in GFL tasks.
基金supported by the Basic Science Research Program(2023R1A2C3004336,RS-202300243807)&Regional Leading Research Center(RS-202400405278)through the National Research Foundation of Korea(NRF)grant funded by the Korea Government(MSIT)。
文摘Wearable sensors integrated with deep learning techniques have the potential to revolutionize seamless human-machine interfaces for real-time health monitoring,clinical diagnosis,and robotic applications.Nevertheless,it remains a critical challenge to simultaneously achieve desirable mechanical and electrical performance along with biocompatibility,adhesion,self-healing,and environmental robustness with excellent sensing metrics.Herein,we report a multifunctional,anti-freezing,selfadhesive,and self-healable organogel pressure sensor composed of cobalt nanoparticle encapsulated nitrogen-doped carbon nanotubes(CoN CNT)embedded in a polyvinyl alcohol-gelatin(PVA/GLE)matrix.Fabricated using a binary solvent system of water and ethylene glycol(EG),the CoN CNT/PVA/GLE organogel exhibits excellent flexibility,biocompatibility,and temperature tolerance with remarkable environmental stability.Electrochemical impedance spectroscopy confirms near-stable performance across a broad humidity range(40%-95%RH).Freeze-tolerant conductivity under sub-zero conditions(-20℃)is attributed to the synergistic role of CoN CNT and EG,preserving mobility and network integrity.The Co N CNT/PVA/GLE organogel sensor exhibits high sensitivity of 5.75 k Pa^(-1)in the detection range from 0 to 20 k Pa,ideal for subtle biomechanical motion detection.A smart human-machine interface for English letter recognition using deep learning achieved 98%accuracy.The organogel sensor utility was extended to detect human gestures like finger bending,wrist motion,and throat vibration during speech.
基金supported by the National Key Research and Development Program of China(No.2023YFB3712401),the National Natural Science Foundation of China(No.52274301)the Aeronautical Science Foundation of China(No.2023Z0530S6005)the Ningbo Yongjiang Talent-Introduction Programme(No.2022A-023-C).
文摘The viscosity of refining slags plays a critical role in metallurgical processes.However,obtaining accurate viscosity data remains challenging due to the complexities of high-temperature experiments,often relying on empirical models with limited predictive capabilities.This study focuses on the influence of optical basicity on viscosity in CaO-Al_(2)O_(3)-based refining slags,leveraging machine learning to address data scarcity and improve prediction accuracy.An automated framework for algorithm integration,parameter tuning,and evaluation ranking framework(Auto-APE)is employed to develop customized data-driven models for various slag systems,including CaO-Al_(2)O_(3)-SiO_(2),CaO-Al_(2)O_(3)-CaF_(2),CaO-Al_(2)O_(3)-SiO_(2)-MgO,and CaO-Al_(2)O_(3)-SiO_(2)-MgO-CaF_(2).By incorporating optical basicity as a key feature,the models achieve an average validation error of 8.0%to 15.1%,significantly outperforming traditional empirical models.Additionally,symbolic regression is introduced to rapidly construct domain-specific features,such as optical basicity-like descriptors,offering a potential breakthrough in performance prediction for small datasets.This work highlights the critical role of domain-specific knowledge in understanding and predicting viscosity,providing a robust machine learning-based approach for optimizing refining slag properties.
基金supported by the National Key Research and Development Program of China(2024YFE0213000)the Postdoctoral Innovative Talents Support Program(BX20240232)+1 种基金the Natural Science Foundation of China for Young Scholars(72304031)the Fundamental Research Funds for the Central Universities(FRF-TP-22-024A1).
文摘Lithium-ion batteries(LIBs)are widely deployed,from grid-scale storage to electric vehicles.LIBs remain stationary most of their service life,where calendar aging degrades capacity.Understanding the mechanisms of LIB calendar aging is crucial for extending battery lifespan.However,LIB calendar aging is influenced by multiple factors,including battery material,its state,and storage environment.Calendar aging experiments are also time-consuming,costly,and lack standardized testing conditions.This study employs a data-driven approach to establish a cross-scale database linking materials,side-reaction mechanisms,and calendar aging of LIBs.MELODI(Mechanism-informed,Explainable,Learning-based Optimization for Degradation Identification)is proposed to identify calendar aging mechanisms and quantify the effects of multi-scale factors.Results reveal that cathode material loss drives up to 91.42%of calendar aging degradation in high-nickel(Ni)batteries,while solid electrolyte interphase growth dominates in lithium iron phosphate(LFP)and low-Ni batteries,contributing up to 82.43%of degradation in LFP batteries and 99.10%of decay in low-Ni batteries,respectively.This study systematically quantifies calendar aging in commercial LIBs under varying materials,states of charge,and temperatures.These findings offer quantitative guidance for experimental design or battery use,and implications for emerging applications like aerial robotics,vehicle-to-grid,and embodied intelligence systems.
