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
Countries around the world have been making efforts to reduce pollutant emissions. However, the response of global black carbon(BC) aging to emission changes remains unclear. Using the Community Atmosphere Model versi...Countries around the world have been making efforts to reduce pollutant emissions. However, the response of global black carbon(BC) aging to emission changes remains unclear. Using the Community Atmosphere Model version 6 with a machine-learning-integrated four-mode version of the Modal Aerosol Module, we quantify global BC aging responses to emission reductions for 2011–2018 and for 2050 and 2100 under carbon neutrality. During 2011–18, global trends in BC aging degree(mass ratio of coatings to BC, R_(BC)) exhibited marked regional disparities, with a significant increase in China(5.4% yr^(-1)), which contrasts with minimal changes in the USA, Europe, and India. The divergence is attributed to opposing trends in secondary organic aerosol(SOA) and sulfate coatings, driven by regional changes in the emission ratios of corresponding coating precursors to BC(volatile organic compounds-VOCs/BC and SO_(2)/BC). Projections under carbon neutrality reveal that R_(BC) will increase globally by 47%(118%) in 2050(2100), with strong convergent increases expected across major source regions. The R_(BC) increase, primarily driven by enhanced SOA coatings due to sharper BC reductions relative to VOCs, will enhance the global BC mass absorption cross-section(MAC) by 11%(17%) in 2050(2100).Consequently, although the global BC burden will decline sharply by 60%(76%), the enhanced MAC partially offsets the magnitude of the decline in the BC direct radiative effect, resulting in the moderation of global BC DRE decreases to 88%(92%) of the BC burden reductions in 2050(2100). This study highlights the globally enhanced BC aging and light absorption capacity under carbon neutrality, thereby partly offsetting the impact of BC direct emission reductions on future changes in BC radiative effects globally.展开更多
Efficient surface passivation is critical for achieving high-performance perovskite solar cells(PSCs),yet the discovery of optimal passivators remains a time-consuming,trial-and-error process.Here,we report a synergis...Efficient surface passivation is critical for achieving high-performance perovskite solar cells(PSCs),yet the discovery of optimal passivators remains a time-consuming,trial-and-error process.Here,we report a synergistic machine learning(ML)and density functional theory(DFT)approach that enables predictive and rapid identification of effective passivation materials.By training an XGBoost model(91.3%accuracy)with DFT-derived molecular descriptors and activity calculations,we identify 2-(4-aminophenyl)-3H-benzimidazol-5-amine(APBIA)as a promising passivator.Experimental validation demonstrates that APBIA effectively removes surface impurities and passivates defects within perovskite films,leading to a significant increase in power conversion efficiency(PCE)from 22.48%to 25.55%(certified as 25.02%).This ML-DFT framework provides a generalizable pathway for accelerating the development of advanced functional materials for photovoltaic applications.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 Internet of Vehicles,or IoV,is expected to lessen pollution,ease traffic,and increase road safety.IoV entities’interconnectedness,however,raises the possibility of cyberattacks,which can have detrimental effects....The Internet of Vehicles,or IoV,is expected to lessen pollution,ease traffic,and increase road safety.IoV entities’interconnectedness,however,raises the possibility of cyberattacks,which can have detrimental effects.IoV systems typically send massive volumes of raw data to central servers,which may raise privacy issues.Additionally,model training on IoV devices with limited resources normally leads to slower training times and reduced service quality.We discuss a privacy-preserving Federated Split Learning with Tiny Machine Learning(TinyML)approach,which operates on IoV edge devices without sharing sensitive raw data.Specifically,we focus on integrating split learning(SL)with federated learning(FL)and TinyML models.FL is a decentralisedmachine learning(ML)technique that enables numerous edge devices to train a standard model while retaining data locally collectively.The article intends to thoroughly discuss the architecture and challenges associated with the increasing prevalence of SL in the IoV domain,coupled with FL and TinyML.The approach starts with the IoV learning framework,which includes edge computing,FL,SL,and TinyML,and then proceeds to discuss how these technologies might be integrated.We elucidate the comprehensive operational principles of Federated and split learning by examining and addressingmany challenges.We subsequently examine the integration of SL with FL and various applications of TinyML.Finally,exploring the potential integration of FL and SL with TinyML in the IoV domain is referred to as FSL-TM.It is a superior method for preserving privacy as it conducts model training on individual devices or edge nodes,thereby obviating the necessity for centralised data aggregation,which presents considerable privacy threats.The insights provided aim to help both researchers and practitioners understand the complicated terrain of FL and SL,hence facilitating advancement in this swiftly progressing domain.展开更多
Latest digital advancements have intensified the necessity for adaptive,data-driven and socially-centered learning ecosystems.This paper presents the formulation of a cross-platform,innovative,gamified and personalize...Latest digital advancements have intensified the necessity for adaptive,data-driven and socially-centered learning ecosystems.This paper presents the formulation of a cross-platform,innovative,gamified and personalized Learning Ecosystem,which integrates 3D/VR environments,as well as machine learning algorithms,and business intelligence frameworks to enhance learner-centered education and inferenced decision-making.This Learning System makes use of immersive,analytically assessed virtual learning spaces,therefore facilitating real-time monitoring of not just learning performance,but also overall engagement and behavioral patterns,via a comprehensive set of sustainability-oriented ESG-aligned Key Performance Indicators(KPIs).Machine learning models support predictive analysis,personalized feedback,and hybrid recommendation mechanisms,whilst dedicated dashboards translate complex educational data into actionable insights for all Use Cases of the System(Educational Institutions,Educators and Learners).Additionally,the presented Learning System introduces a structured Mentoring and Consulting Subsystem,thence reinforcing human-centered guidance alongside automated intelligence.The Platform’s modular architecture and simulation-centered evaluation approach actively support personalized,and continuously optimized learning pathways.Thence,it exemplifies a mature,adaptive Learning Ecosystem,supporting immersive technologies,analytics,and pedagogical support,hence,contributing to contemporary digital learning innovation and sociotechnical transformation in education.展开更多
In the pharmaceutical field,machine learning can play an important role in drug development,production and treatment.Co-crystallization techniques have shown promising potential to enhance the properties of active pha...In the pharmaceutical field,machine learning can play an important role in drug development,production and treatment.Co-crystallization techniques have shown promising potential to enhance the properties of active pharmaceutical ingredients(APIs)such as solubility,permeability,and bioavailability,all without altering their chemical structure.This approach opens new avenues for developing natural products into effective drugs,especially those previously challenging in formulation.Emodin,an anthraquinone-based natural product,is a notable example due to its diverse biological activities;however,its physicochemical limitations,such as poor solubility and easy sublimation,restricted its clinical application.While various methods have improved emodin's physicochemical properties,research on its bioavailability remains limited.In our study,we summarize cocrystals and salts produced through co-crystallization technology and identify piperazine as a favorable coformer.Conflicting conclusions from computational chemistry and molecular modeling method and machine learning method regarding the formation of an emodin-piperazine cocrystal or salt led us to experimentally validate these possibilities.Ultimately,we successfully obtained the emodin-piperazine cocrystal,which were characterized and evaluated by several in vitro methods and pharmacokinetic studies.In addition,experiments have shown that emodin has a certain therapeutic effect on sepsis,so we also evaluated emodin-piperazine biological activity in a sepsis model.The results demonstrate that co-crystallization significantly enhances emodin's solubility,permeability,and bioavailability.Pharmacodynamic studies indicate that the emodin-piperazine cocrystal improves sepsis symptoms and provides protective effects against liver and kidney damage associated with sepsis.This study offers renewed hope for natural products with broad biological activities yet hindered by physicochemical limitations by advancing co-crystallization as a viable development approach.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
Accurate prediction of rockburst intensity levels is crucial for ensuring the safety of deep hard rock engineering construction.This paper introduced an expert system for rockburst intensity level prediction that empl...Accurate prediction of rockburst intensity levels is crucial for ensuring the safety of deep hard rock engineering construction.This paper introduced an expert system for rockburst intensity level prediction that employs machine learning algorithms as the basis for its inference rules.The system comprises four modules:a database,a repository,an inference engine,and an interpreter.A database containing 1114 rockburst cases was used to construct 357 datasets that serve as the repository for the expert system.Additionally,19 types of machine learning algorithms were used to establish 6783 micro-models to construct cognitive rules within the inference engine.By integrating probability theory and marginal analysis,a fuzzy scoring method based on the SoftMax function was developed and applied to the interpreter for rockburst intensity level prediction,effectively restoring the continuity of rockburst characteristics.The research results indicate that ensemble algorithms based on decision trees are more effective in capturing the characteristics of rockburst.Key factors for accurate prediction of rockburst intensity include uniaxial compressive strength,elastic energy index,the maximum principal stress,tangential stress,and their composite indicators.The accuracy of the proposed rockburst intensity level prediction expert system was verified using 20 engineering rockburst cases,with predictions aligning closely with the actual rockburst intensity levels.展开更多
With the proliferation of Internet of Things(IoT)devices,securing these interconnected systems against cyberattacks has become a critical challenge.Traditional security paradigms often fail to cope with the scale and ...With the proliferation of Internet of Things(IoT)devices,securing these interconnected systems against cyberattacks has become a critical challenge.Traditional security paradigms often fail to cope with the scale and diversity of IoT network traffic.This paper presents a comparative benchmark of classic machine learning(ML)and state-of-the-art deep learning(DL)algorithms for IoT intrusion detection.Our methodology employs a twophased approach:a preliminary pilot study using a custom-generated dataset to establish baselines,followed by a comprehensive evaluation on the large-scale CICIoTDataset2023.We benchmarked algorithms including Random Forest,XGBoost,CNN,and StackedLSTM.The results indicate that while top-performingmodels frombothcategories achieve over 99%classification accuracy,this metric masks a crucial performance trade-off.We demonstrate that treebased ML ensembles exhibit superior precision(91%)in identifying benign traffic,making them effective at reducing false positives.Conversely,DL models demonstrate superior recall(96%),making them better suited for minimizing the interruption of legitimate traffic.We conclude that the selection of an optimal model is not merely a matter of maximizing accuracy but is a strategic choice dependent on the specific security priority either minimizing false alarms or ensuring service availability.Thiswork provides a practical framework for deploying context-aware security solutions in diverse IoT environments.展开更多
Accurate retrieval of atmospheric vertical profiles is critical for improving weather prediction and climate monitoring.However,the complexity of atmospheric processes in cloudy regions poses challenges compared to th...Accurate retrieval of atmospheric vertical profiles is critical for improving weather prediction and climate monitoring.However,the complexity of atmospheric processes in cloudy regions poses challenges compared to those of clear sky scenarios.This study presents a novel framework that integrates Bayesian optimization and machine learning approaches to retrieve atmospheric vertical profiles—including temperature,humidity,ozone concentration,cloud fraction,ice water content(IWC),and liquid water content(LWC)—from hyperspectral infrared observations.Specifically,a Bayesian method was used to refine ERA5 reanalysis data by minimizing brightness temperature(BT)discrepancies against FY-4B Geostationary Interferometric Infrared Sounder(GIIRS)observations,generating a high-quality profile database(~2.8 million profiles)across diverse weather systems.The optimized profiles improve radiative consistency,reducing BT biases from>40 K to<10 K in cloudy regions.To further overcome the limitations of the Bayesian method,we developed a Transformer-Resnet hybrid model(TERNet),which achieved superior performance with RMSE values of 1.61 K(temperature),5.77%(humidity),and 2.25×10^(–6)/6.09×10^(–6)kg kg^(–1)(IWC/LWC)across the entire vertical levels in all-sky conditions.The TERNet outperforms both ERA5 in cloud parameter retrieval and the GIIRS L2 product in thermodynamic profiling.Independent verification with radiosonde and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations(CALIPSO)datasets confirms the framework's reliability across various meteorological regimes.This work demonstrates the capability of combining physics-informed Bayesian methods with data-driven machine learning to fully exploit hyperspectral IR data.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
The rational design of high-performance electrochemical energy storage devices critically depends on a fundamental understanding of ion-electrode interactions at the molecular scale.Herein,we employ interpretable mach...The rational design of high-performance electrochemical energy storage devices critically depends on a fundamental understanding of ion-electrode interactions at the molecular scale.Herein,we employ interpretable machine learning(ML)to reveal electrolyte hydration energy as a universal descriptor governing ion-specific capacitance in two-dimensional(2D)materials.Through explainable ML,we elucidate how ion hydration shell stability and size critically influence charge transport and storage at the electrode-electrolyte interface.Our analysis identifies hydration energy-not ionic size-as the primary factor dictating capacitance,challenging prevailing assumptions and providing quantifiable design rules for electrolyte selection.These insights offer a data-driven pathway to optimize 2D materials for supercapacitors and beyond,including batteries and electrocatalytic systems.This work demonstrates the power of explainable artificial intelligence in uncovering molecular-level mechanisms that accelerate the discovery and development of next-generation energy storage technologies.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
Modern intrusion detection systems(MIDS)face persistent challenges in coping with the rapid evolution of cyber threats,high-volume network traffic,and imbalanced datasets.Traditional models often lack the robustness a...Modern intrusion detection systems(MIDS)face persistent challenges in coping with the rapid evolution of cyber threats,high-volume network traffic,and imbalanced datasets.Traditional models often lack the robustness and explainability required to detect novel and sophisticated attacks effectively.This study introduces an advanced,explainable machine learning framework for multi-class IDS using the KDD99 and IDS datasets,which reflects real-world network behavior through a blend of normal and diverse attack classes.The methodology begins with sophisticated data preprocessing,incorporating both RobustScaler and QuantileTransformer to address outliers and skewed feature distributions,ensuring standardized and model-ready inputs.Critical dimensionality reduction is achieved via the Harris Hawks Optimization(HHO)algorithm—a nature-inspired metaheuristic modeled on hawks’hunting strategies.HHO efficiently identifies the most informative features by optimizing a fitness function based on classification performance.Following feature selection,the SMOTE is applied to the training data to resolve class imbalance by synthetically augmenting underrepresented attack types.The stacked architecture is then employed,combining the strengths of XGBoost,SVM,and RF as base learners.This layered approach improves prediction robustness and generalization by balancing bias and variance across diverse classifiers.The model was evaluated using standard classification metrics:precision,recall,F1-score,and overall accuracy.The best overall performance was recorded with an accuracy of 99.44%for UNSW-NB15,demonstrating the model’s effectiveness.After balancing,the model demonstrated a clear improvement in detecting the attacks.We tested the model on four datasets to show the effectiveness of the proposed approach and performed the ablation study to check the effect of each parameter.Also,the proposed model is computationaly efficient.To support transparency and trust in decision-making,explainable AI(XAI)techniques are incorporated that provides both global and local insight into feature contributions,and offers intuitive visualizations for individual predictions.This makes it suitable for practical deployment in cybersecurity environments that demand both precision and accountability.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
First-principles calculations based on density functional theory(DFT)have had a significant impact on chemistry,physics,and materials science,enabling in-depth exploration of the structural and electronic properties o...First-principles calculations based on density functional theory(DFT)have had a significant impact on chemistry,physics,and materials science,enabling in-depth exploration of the structural and electronic properties of a wide variety of materials.Among different implementations of DFT,the plane-wave method is widely used for periodic systems because of its high accuracy.However,this method typically requires a large number of basis functions for large systems,leading to high computational costs.Localized basis sets,such as the muffin-tin orbital(MTO)method,have been introduced to provide a more efficient description of electronic structure with a reduced basis set,albeit at the cost of reduced computational accuracy.In this work,we propose an optimization strategy using machine-learning techniques to automate MTO basis-set parameters,thereby improving the accuracy and efficiency of MTO-based calculations.Default MTO parameter settings primarily focus on lattice structure and give less consideration to element-specific differences.In contrast,our optimized parameters incorporate both structural and elemental information.Based on these converged parameters,we successfully recovered missing bands for CrTe_(2).For the other three materials—Si,GaAs,and CrI_(3)—we achieved band improvements of up to 2 e V.Furthermore,the generalization of the machine-learned method is validated by perturbation,strain,and elemental substitution,resulting in improved band structures.Additionally,lattice-constant optimization for Ga As using the converged parameters yields closer agreement with experiment.展开更多
Landslides pose a formidable natural hazard across the Qinghai-Tibet Plateau(QTP),endangering both ecosystems and human life.Identifying the driving factors behind landslides and accurately assessing susceptibility ar...Landslides pose a formidable natural hazard across the Qinghai-Tibet Plateau(QTP),endangering both ecosystems and human life.Identifying the driving factors behind landslides and accurately assessing susceptibility are key to mitigating disaster risk.This study integrated multi-source historical landslide data with 15 predictive factors and used several machine learning models—Random Forest(RF),Gradient Boosting Regression Trees(GBRT),Extreme Gradient Boosting(XGBoost),and Categorical Boosting(CatBoost)—to generate susceptibility maps.The Shapley additive explanation(SHAP)method was applied to quantify factor importance and explore their nonlinear effects.The results showed that:(1)CatBoost was the best-performing model(CA=0.938,AUC=0.980)in assessing landslide susceptibility,with altitude emerging as the most significant factor,followed by distance to roads and earthquake sites,precipitation,and slope;(2)the SHAP method revealed critical nonlinear thresholds,demonstrating that historical landslides were concentrated at mid-altitudes(1400-4000 m)and decreased markedly above 4000 m,with a parallel reduction in probability beyond 700 m from roads;and(3)landslide-prone areas,comprising 13%of the QTP,were concentrated in the southeastern and northeastern parts of the plateau.By integrating machine learning and SHAP analysis,this study revealed landslide hazard-prone areas and their driving factors,providing insights to support disaster management strategies and sustainable regional planning.展开更多
Replicating the chaotic characteristics inherent in nonlinear dynamical systems via machine learning(ML)is a key challenge in this rapidly advancing interdisciplinary field.In this work,we explore the potential of var...Replicating the chaotic characteristics inherent in nonlinear dynamical systems via machine learning(ML)is a key challenge in this rapidly advancing interdisciplinary field.In this work,we explore the potential of variational quantum circuits(VQC)for learning the stochastic properties of classical nonlinear dynamical systems.Specifically,we focus on the one-and two-dimensional logistic maps,which,while simple,remain under-explored in the context of learning dynamical characteristics.Our findings reveal that,even for such simple dynamical systems,accurately replicating longterm characteristics is hindered by a pronounced sensitivity to overfitting.While increasing the parameter complexity of the ML model typically enhances short-term prediction accuracy,it also leads to a degradation in the model’s ability to replicate long-term characteristics,primarily due to the detrimental effects of overfitting on generalization power.By comparing the VQC with two widely recognized classical ML techniques,which are long short-term memory(LSTM)networks for timeseries processing and reservoir computing,we demonstrate that VQC outperforms these methods in terms of replicating long-term characteristics.Our results suggest that for the ML of dynamics,it is demanded to develop more compact and efficient models(such as VQC)rather than more complicated and large-scale ones.展开更多
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti...The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.展开更多
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.
基金supported by the National Natural Science Foundation of China (42505149,41925023,U2342223,42105069,and 91744208)the China Postdoctoral Science Foundation (2025M770303)+1 种基金the Fundamental Research Funds for the Central Universities (14380230)the Jiangsu Funding Program for Excellent Postdoctoral Talent,and Jiangsu Collaborative Innovation Center of Climate Change。
文摘Countries around the world have been making efforts to reduce pollutant emissions. However, the response of global black carbon(BC) aging to emission changes remains unclear. Using the Community Atmosphere Model version 6 with a machine-learning-integrated four-mode version of the Modal Aerosol Module, we quantify global BC aging responses to emission reductions for 2011–2018 and for 2050 and 2100 under carbon neutrality. During 2011–18, global trends in BC aging degree(mass ratio of coatings to BC, R_(BC)) exhibited marked regional disparities, with a significant increase in China(5.4% yr^(-1)), which contrasts with minimal changes in the USA, Europe, and India. The divergence is attributed to opposing trends in secondary organic aerosol(SOA) and sulfate coatings, driven by regional changes in the emission ratios of corresponding coating precursors to BC(volatile organic compounds-VOCs/BC and SO_(2)/BC). Projections under carbon neutrality reveal that R_(BC) will increase globally by 47%(118%) in 2050(2100), with strong convergent increases expected across major source regions. The R_(BC) increase, primarily driven by enhanced SOA coatings due to sharper BC reductions relative to VOCs, will enhance the global BC mass absorption cross-section(MAC) by 11%(17%) in 2050(2100).Consequently, although the global BC burden will decline sharply by 60%(76%), the enhanced MAC partially offsets the magnitude of the decline in the BC direct radiative effect, resulting in the moderation of global BC DRE decreases to 88%(92%) of the BC burden reductions in 2050(2100). This study highlights the globally enhanced BC aging and light absorption capacity under carbon neutrality, thereby partly offsetting the impact of BC direct emission reductions on future changes in BC radiative effects globally.
基金supported by the National Key Research and Development Program of China (Grant No. 2024YFB4205101)the National Natural Science Foundation of China (No. 62274098 and No. 62074084)+2 种基金the Natural Science Foundation of Tianjin (No.22JCYBJC01300, No. 23JCYBJC01620 and No. 21JCYBJC00270)the Overseas Expertise Introduction Project for Discipline Innovation of Higher Edu cation of China (Grant No. B16027)the Fundamental Research Funds for the Central Universities,Nankai University (No. 63241568)
文摘Efficient surface passivation is critical for achieving high-performance perovskite solar cells(PSCs),yet the discovery of optimal passivators remains a time-consuming,trial-and-error process.Here,we report a synergistic machine learning(ML)and density functional theory(DFT)approach that enables predictive and rapid identification of effective passivation materials.By training an XGBoost model(91.3%accuracy)with DFT-derived molecular descriptors and activity calculations,we identify 2-(4-aminophenyl)-3H-benzimidazol-5-amine(APBIA)as a promising passivator.Experimental validation demonstrates that APBIA effectively removes surface impurities and passivates defects within perovskite films,leading to a significant increase in power conversion efficiency(PCE)from 22.48%to 25.55%(certified as 25.02%).This ML-DFT framework provides a generalizable pathway for accelerating the development of advanced functional materials for photovoltaic applications.
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.
文摘The Internet of Vehicles,or IoV,is expected to lessen pollution,ease traffic,and increase road safety.IoV entities’interconnectedness,however,raises the possibility of cyberattacks,which can have detrimental effects.IoV systems typically send massive volumes of raw data to central servers,which may raise privacy issues.Additionally,model training on IoV devices with limited resources normally leads to slower training times and reduced service quality.We discuss a privacy-preserving Federated Split Learning with Tiny Machine Learning(TinyML)approach,which operates on IoV edge devices without sharing sensitive raw data.Specifically,we focus on integrating split learning(SL)with federated learning(FL)and TinyML models.FL is a decentralisedmachine learning(ML)technique that enables numerous edge devices to train a standard model while retaining data locally collectively.The article intends to thoroughly discuss the architecture and challenges associated with the increasing prevalence of SL in the IoV domain,coupled with FL and TinyML.The approach starts with the IoV learning framework,which includes edge computing,FL,SL,and TinyML,and then proceeds to discuss how these technologies might be integrated.We elucidate the comprehensive operational principles of Federated and split learning by examining and addressingmany challenges.We subsequently examine the integration of SL with FL and various applications of TinyML.Finally,exploring the potential integration of FL and SL with TinyML in the IoV domain is referred to as FSL-TM.It is a superior method for preserving privacy as it conducts model training on individual devices or edge nodes,thereby obviating the necessity for centralised data aggregation,which presents considerable privacy threats.The insights provided aim to help both researchers and practitioners understand the complicated terrain of FL and SL,hence facilitating advancement in this swiftly progressing domain.
文摘Latest digital advancements have intensified the necessity for adaptive,data-driven and socially-centered learning ecosystems.This paper presents the formulation of a cross-platform,innovative,gamified and personalized Learning Ecosystem,which integrates 3D/VR environments,as well as machine learning algorithms,and business intelligence frameworks to enhance learner-centered education and inferenced decision-making.This Learning System makes use of immersive,analytically assessed virtual learning spaces,therefore facilitating real-time monitoring of not just learning performance,but also overall engagement and behavioral patterns,via a comprehensive set of sustainability-oriented ESG-aligned Key Performance Indicators(KPIs).Machine learning models support predictive analysis,personalized feedback,and hybrid recommendation mechanisms,whilst dedicated dashboards translate complex educational data into actionable insights for all Use Cases of the System(Educational Institutions,Educators and Learners).Additionally,the presented Learning System introduces a structured Mentoring and Consulting Subsystem,thence reinforcing human-centered guidance alongside automated intelligence.The Platform’s modular architecture and simulation-centered evaluation approach actively support personalized,and continuously optimized learning pathways.Thence,it exemplifies a mature,adaptive Learning Ecosystem,supporting immersive technologies,analytics,and pedagogical support,hence,contributing to contemporary digital learning innovation and sociotechnical transformation in education.
基金funded by the National Natural Science Foundation of China(No.22278443)CAMS Innovation Fund for Medical Sciences(No.2022-I2M-1-015)+3 种基金the Key R&D Program of Shandong Province(No.2021ZDSYS26)Xinjiang Uygur Autonomous Region Innovation Environment Construction Special Fund and Technology Innovation Base Construction Key Laboratory Open Project(No.2023D04065)2023 Xinjiang Uygur Autonomous Region Innovation Tianchi Talent Introduction Program for financial supportthe Key Project of Natural Science of Bengbu Medical University(No.2024byzd138).
文摘In the pharmaceutical field,machine learning can play an important role in drug development,production and treatment.Co-crystallization techniques have shown promising potential to enhance the properties of active pharmaceutical ingredients(APIs)such as solubility,permeability,and bioavailability,all without altering their chemical structure.This approach opens new avenues for developing natural products into effective drugs,especially those previously challenging in formulation.Emodin,an anthraquinone-based natural product,is a notable example due to its diverse biological activities;however,its physicochemical limitations,such as poor solubility and easy sublimation,restricted its clinical application.While various methods have improved emodin's physicochemical properties,research on its bioavailability remains limited.In our study,we summarize cocrystals and salts produced through co-crystallization technology and identify piperazine as a favorable coformer.Conflicting conclusions from computational chemistry and molecular modeling method and machine learning method regarding the formation of an emodin-piperazine cocrystal or salt led us to experimentally validate these possibilities.Ultimately,we successfully obtained the emodin-piperazine cocrystal,which were characterized and evaluated by several in vitro methods and pharmacokinetic studies.In addition,experiments have shown that emodin has a certain therapeutic effect on sepsis,so we also evaluated emodin-piperazine biological activity in a sepsis model.The results demonstrate that co-crystallization significantly enhances emodin's solubility,permeability,and bioavailability.Pharmacodynamic studies indicate that the emodin-piperazine cocrystal improves sepsis symptoms and provides protective effects against liver and kidney damage associated with sepsis.This study offers renewed hope for natural products with broad biological activities yet hindered by physicochemical limitations by advancing co-crystallization as a viable development approach.
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Project(42077244)supported by the National Natural Science Foundation of ChinaProject(2020-05)supported by the Open Research Fund of Guangdong Provincial Key Laboratory of Deep Earth Sciences and Geothermal Energy Exploitation and Utilization,China。
文摘Accurate prediction of rockburst intensity levels is crucial for ensuring the safety of deep hard rock engineering construction.This paper introduced an expert system for rockburst intensity level prediction that employs machine learning algorithms as the basis for its inference rules.The system comprises four modules:a database,a repository,an inference engine,and an interpreter.A database containing 1114 rockburst cases was used to construct 357 datasets that serve as the repository for the expert system.Additionally,19 types of machine learning algorithms were used to establish 6783 micro-models to construct cognitive rules within the inference engine.By integrating probability theory and marginal analysis,a fuzzy scoring method based on the SoftMax function was developed and applied to the interpreter for rockburst intensity level prediction,effectively restoring the continuity of rockburst characteristics.The research results indicate that ensemble algorithms based on decision trees are more effective in capturing the characteristics of rockburst.Key factors for accurate prediction of rockburst intensity include uniaxial compressive strength,elastic energy index,the maximum principal stress,tangential stress,and their composite indicators.The accuracy of the proposed rockburst intensity level prediction expert system was verified using 20 engineering rockburst cases,with predictions aligning closely with the actual rockburst intensity levels.
文摘With the proliferation of Internet of Things(IoT)devices,securing these interconnected systems against cyberattacks has become a critical challenge.Traditional security paradigms often fail to cope with the scale and diversity of IoT network traffic.This paper presents a comparative benchmark of classic machine learning(ML)and state-of-the-art deep learning(DL)algorithms for IoT intrusion detection.Our methodology employs a twophased approach:a preliminary pilot study using a custom-generated dataset to establish baselines,followed by a comprehensive evaluation on the large-scale CICIoTDataset2023.We benchmarked algorithms including Random Forest,XGBoost,CNN,and StackedLSTM.The results indicate that while top-performingmodels frombothcategories achieve over 99%classification accuracy,this metric masks a crucial performance trade-off.We demonstrate that treebased ML ensembles exhibit superior precision(91%)in identifying benign traffic,making them effective at reducing false positives.Conversely,DL models demonstrate superior recall(96%),making them better suited for minimizing the interruption of legitimate traffic.We conclude that the selection of an optimal model is not merely a matter of maximizing accuracy but is a strategic choice dependent on the specific security priority either minimizing false alarms or ensuring service availability.Thiswork provides a practical framework for deploying context-aware security solutions in diverse IoT environments.
基金supported by the National Natural Science Foundation of China under Grant U2442219Fengyun Satellite Application Pioneer Program(2023)Special Initiative on Numerical Weather Prediction(NWP)Applications,the Civil Aerospace Technology Pre-Research Project(D040405)the Joint Funds of the Zhejiang Provincial Natural Science Foundation of China under Grant No.LZJMZ23D050003。
文摘Accurate retrieval of atmospheric vertical profiles is critical for improving weather prediction and climate monitoring.However,the complexity of atmospheric processes in cloudy regions poses challenges compared to those of clear sky scenarios.This study presents a novel framework that integrates Bayesian optimization and machine learning approaches to retrieve atmospheric vertical profiles—including temperature,humidity,ozone concentration,cloud fraction,ice water content(IWC),and liquid water content(LWC)—from hyperspectral infrared observations.Specifically,a Bayesian method was used to refine ERA5 reanalysis data by minimizing brightness temperature(BT)discrepancies against FY-4B Geostationary Interferometric Infrared Sounder(GIIRS)observations,generating a high-quality profile database(~2.8 million profiles)across diverse weather systems.The optimized profiles improve radiative consistency,reducing BT biases from>40 K to<10 K in cloudy regions.To further overcome the limitations of the Bayesian method,we developed a Transformer-Resnet hybrid model(TERNet),which achieved superior performance with RMSE values of 1.61 K(temperature),5.77%(humidity),and 2.25×10^(–6)/6.09×10^(–6)kg kg^(–1)(IWC/LWC)across the entire vertical levels in all-sky conditions.The TERNet outperforms both ERA5 in cloud parameter retrieval and the GIIRS L2 product in thermodynamic profiling.Independent verification with radiosonde and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations(CALIPSO)datasets confirms the framework's reliability across various meteorological regimes.This work demonstrates the capability of combining physics-informed Bayesian methods with data-driven machine learning to fully exploit hyperspectral IR data.
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supported by Iran National Science Foundation(INSF)under project No.4022382Facilities were provided by the Condensed Matter National Laboratory at the Institute for Research in Fundamental Sciences(IPM)in Tehran,Iran.Additionally,financial support for equipment purchase was granted by the INSF under project number 4022382.
文摘The rational design of high-performance electrochemical energy storage devices critically depends on a fundamental understanding of ion-electrode interactions at the molecular scale.Herein,we employ interpretable machine learning(ML)to reveal electrolyte hydration energy as a universal descriptor governing ion-specific capacitance in two-dimensional(2D)materials.Through explainable ML,we elucidate how ion hydration shell stability and size critically influence charge transport and storage at the electrode-electrolyte interface.Our analysis identifies hydration energy-not ionic size-as the primary factor dictating capacitance,challenging prevailing assumptions and providing quantifiable design rules for electrolyte selection.These insights offer a data-driven pathway to optimize 2D materials for supercapacitors and beyond,including batteries and electrocatalytic systems.This work demonstrates the power of explainable artificial intelligence in uncovering molecular-level mechanisms that accelerate the discovery and development of next-generation energy storage technologies.
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funded by Princess Nourah bint Abdulrahman University Researchers Supporting Project number(PNURSP2025R104)Princess Nourah bint Abdulrahman University,Riyadh,Saudi Arabia.
文摘Modern intrusion detection systems(MIDS)face persistent challenges in coping with the rapid evolution of cyber threats,high-volume network traffic,and imbalanced datasets.Traditional models often lack the robustness and explainability required to detect novel and sophisticated attacks effectively.This study introduces an advanced,explainable machine learning framework for multi-class IDS using the KDD99 and IDS datasets,which reflects real-world network behavior through a blend of normal and diverse attack classes.The methodology begins with sophisticated data preprocessing,incorporating both RobustScaler and QuantileTransformer to address outliers and skewed feature distributions,ensuring standardized and model-ready inputs.Critical dimensionality reduction is achieved via the Harris Hawks Optimization(HHO)algorithm—a nature-inspired metaheuristic modeled on hawks’hunting strategies.HHO efficiently identifies the most informative features by optimizing a fitness function based on classification performance.Following feature selection,the SMOTE is applied to the training data to resolve class imbalance by synthetically augmenting underrepresented attack types.The stacked architecture is then employed,combining the strengths of XGBoost,SVM,and RF as base learners.This layered approach improves prediction robustness and generalization by balancing bias and variance across diverse classifiers.The model was evaluated using standard classification metrics:precision,recall,F1-score,and overall accuracy.The best overall performance was recorded with an accuracy of 99.44%for UNSW-NB15,demonstrating the model’s effectiveness.After balancing,the model demonstrated a clear improvement in detecting the attacks.We tested the model on four datasets to show the effectiveness of the proposed approach and performed the ablation study to check the effect of each parameter.Also,the proposed model is computationaly efficient.To support transparency and trust in decision-making,explainable AI(XAI)techniques are incorporated that provides both global and local insight into feature contributions,and offers intuitive visualizations for individual predictions.This makes it suitable for practical deployment in cybersecurity environments that demand both precision and accountability.
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.
基金supported by the National Key Research and Development Program of China(Grant Nos.2023YFA1406600 and 2021YFA1202200)。
文摘First-principles calculations based on density functional theory(DFT)have had a significant impact on chemistry,physics,and materials science,enabling in-depth exploration of the structural and electronic properties of a wide variety of materials.Among different implementations of DFT,the plane-wave method is widely used for periodic systems because of its high accuracy.However,this method typically requires a large number of basis functions for large systems,leading to high computational costs.Localized basis sets,such as the muffin-tin orbital(MTO)method,have been introduced to provide a more efficient description of electronic structure with a reduced basis set,albeit at the cost of reduced computational accuracy.In this work,we propose an optimization strategy using machine-learning techniques to automate MTO basis-set parameters,thereby improving the accuracy and efficiency of MTO-based calculations.Default MTO parameter settings primarily focus on lattice structure and give less consideration to element-specific differences.In contrast,our optimized parameters incorporate both structural and elemental information.Based on these converged parameters,we successfully recovered missing bands for CrTe_(2).For the other three materials—Si,GaAs,and CrI_(3)—we achieved band improvements of up to 2 e V.Furthermore,the generalization of the machine-learned method is validated by perturbation,strain,and elemental substitution,resulting in improved band structures.Additionally,lattice-constant optimization for Ga As using the converged parameters yields closer agreement with experiment.
基金The National Key Research and Development Program of China,No.2023YFC3206601。
文摘Landslides pose a formidable natural hazard across the Qinghai-Tibet Plateau(QTP),endangering both ecosystems and human life.Identifying the driving factors behind landslides and accurately assessing susceptibility are key to mitigating disaster risk.This study integrated multi-source historical landslide data with 15 predictive factors and used several machine learning models—Random Forest(RF),Gradient Boosting Regression Trees(GBRT),Extreme Gradient Boosting(XGBoost),and Categorical Boosting(CatBoost)—to generate susceptibility maps.The Shapley additive explanation(SHAP)method was applied to quantify factor importance and explore their nonlinear effects.The results showed that:(1)CatBoost was the best-performing model(CA=0.938,AUC=0.980)in assessing landslide susceptibility,with altitude emerging as the most significant factor,followed by distance to roads and earthquake sites,precipitation,and slope;(2)the SHAP method revealed critical nonlinear thresholds,demonstrating that historical landslides were concentrated at mid-altitudes(1400-4000 m)and decreased markedly above 4000 m,with a parallel reduction in probability beyond 700 m from roads;and(3)landslide-prone areas,comprising 13%of the QTP,were concentrated in the southeastern and northeastern parts of the plateau.By integrating machine learning and SHAP analysis,this study revealed landslide hazard-prone areas and their driving factors,providing insights to support disaster management strategies and sustainable regional planning.
基金Project supported in part by Beijing Natural Science Foundation(Grant No.1232025)Peng Huanwu Visiting Pro-fessor Program,and Academy for Multidisciplinary Studies,Capital Normal University.
文摘Replicating the chaotic characteristics inherent in nonlinear dynamical systems via machine learning(ML)is a key challenge in this rapidly advancing interdisciplinary field.In this work,we explore the potential of variational quantum circuits(VQC)for learning the stochastic properties of classical nonlinear dynamical systems.Specifically,we focus on the one-and two-dimensional logistic maps,which,while simple,remain under-explored in the context of learning dynamical characteristics.Our findings reveal that,even for such simple dynamical systems,accurately replicating longterm characteristics is hindered by a pronounced sensitivity to overfitting.While increasing the parameter complexity of the ML model typically enhances short-term prediction accuracy,it also leads to a degradation in the model’s ability to replicate long-term characteristics,primarily due to the detrimental effects of overfitting on generalization power.By comparing the VQC with two widely recognized classical ML techniques,which are long short-term memory(LSTM)networks for timeseries processing and reservoir computing,we demonstrate that VQC outperforms these methods in terms of replicating long-term characteristics.Our results suggest that for the ML of dynamics,it is demanded to develop more compact and efficient models(such as VQC)rather than more complicated and large-scale ones.
基金supported by the Advanced Materials-National Science and Technology Major Project(Grant No.2025ZD0618401)the National Natural Science Foundation of China(Grant No.12504285)+1 种基金the Natural Science Foundation of Jiangsu Province(Grant No.BK20250472)NFSG grant from BITS-Pilani,Dubai campus。
文摘The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena.
