The CNC machine tool is the fundamental equipment of the manufacturing industry,particularly in sectors where achieving high levels of accuracy is crucial.Geometric accuracy design is an important step in machine tool...The CNC machine tool is the fundamental equipment of the manufacturing industry,particularly in sectors where achieving high levels of accuracy is crucial.Geometric accuracy design is an important step in machine tool design and plays an essential role in determining the machining accuracy of the workpiece.Researchers have extensively studied methods to model,extract,optimize,and measure the geometric errors that affect the geometric accuracy of machine tools.This paper provides a comprehensive review of the state-of-the-art approaches and an overview of the latest research progress associated with geometric accuracy design in CNC machine tools.This paper explores the interrelated aspects of CNC machine tool accuracy design:modeling,analysis and optimization.Accuracy analysis,which includes geometric error modeling and sensitivity analysis,determines a machine tool’s output accuracy through its volumetric error model,given the known accuracy of its individual components.Conversely,accuracy allocation designs the accuracy of the machine tool components according to given output accuracy requirements to achieve optimization between the objectives of manufacturing cost,quality,reliability,and environmental impact.In addition to discussing design factors and evaluation methods,this paper outlines methods for verifying the accuracy of design results,aiming to provide a practical basis for ensuring that the designed accuracy is achieved.Finally,the challenges and future research directions in geometric accuracy design are highlighted.展开更多
Accuracy allocation is crucial in the accuracy design of machining tools.Current accuracy allocation methods primarily focus on positional deviation,with little consideration for tool direction deviation.To address th...Accuracy allocation is crucial in the accuracy design of machining tools.Current accuracy allocation methods primarily focus on positional deviation,with little consideration for tool direction deviation.To address this issue,we propose a geometric error cost sensitivity-based accuracy allocation method for five-axis machine tools.A geometric error model consisting of 4l error components is constructed based on homogeneous transformation matrices.Volumetric points with positional and tool direction deviations are randomly sampled to evaluate the accuracy of the machine tool.The sensitivity of each error component at these sampling points is analyzed using the Sobol method.To balance the needs of geometric precision and manufacturing cost,a geometric error cost sensitivity function is developed to estimate the required cost.By allocating error components affecting tool direction deviation first and the remaining components second,this allocation scheme ensures that both deviations meet the requirements.We also perform numerical simulation of a BC-type(B-axis and C-axis type)five-axis machine tool to validate the method.The results show that the new allocation scheme reduces the total geometric error cost by 27.8%compared to a uniform allocation scheme,and yields the same positional and tool direction machining accuracies.展开更多
Thermal errors in CNC machine tools,particularly those involving the spindle,significantly affect machining accuracy and performance.These errors,caused by temperature fluctuations in the spindle and surrounding compo...Thermal errors in CNC machine tools,particularly those involving the spindle,significantly affect machining accuracy and performance.These errors,caused by temperature fluctuations in the spindle and surrounding components,result in dimensional deviations that can lead to poor part quality and reduced precision in high-speed manufacturing processes.This paper explores thermal error modeling and compensation methods for the spindle of five-axis CNC machine tools.A detailed analysis of the heat generation,transfer mechanisms,and finite element analysis(FEA)is presented to develop accurate thermal error models.Compensation techniques,such as model-based methods,sensor-based methods,real-time compensation algorithms,and hybrid approaches,are critically reviewed.This study also discusses the challenges in real-time compensation and the integration of thermal error compensation with machine tool control systems.The objective is to provide a comprehensive understanding of thermal error phenomena and their compensation strategies,ultimately contributing to the enhancement of machining accuracy in advanced manufacturing applications.展开更多
In intelligentmanufacturing processes such as aerospace production,computer numerical control(CNC)machine tools require real-time optimization of process parameters to meet precision machining demands.These dynamic op...In intelligentmanufacturing processes such as aerospace production,computer numerical control(CNC)machine tools require real-time optimization of process parameters to meet precision machining demands.These dynamic operating conditions increase the risk of fatigue damage in CNC machine tool bearings,highlighting the urgent demand for rapid and accurate fault diagnosis methods that can maintain production efficiency and extend equipment uptime.However,varying conditions induce feature distribution shifts,and scarce fault samples limitmodel generalization.Therefore,this paper proposes a causal-Transformer-based meta-learning(CTML)method for bearing fault diagnosis in CNC machine tools,comprising three core modules:(1)the original bearing signal is transformed into a multi-scale time-frequency feature space using continuous wavelet transform;(2)a causal-Transformer architecture is designed to achieve feature extraction and fault classification based on the physical causal law of fault propagation;(3)the above mechanisms are integrated into a model-agnostic meta-learning(MAML)framework to achieve rapid cross-condition adaptation through an adaptive gradient pruning strategy.Experimental results using the multiple bearing dataset show that under few-shot cross-condition scenarios(3-way 1-shot and 3-way 5-shot),the proposed CTML outperforms benchmark models(e.g.,Transformer,domain adversarial neural networks(DANN),and MAML)in terms of classification accuracy and sensitivity to operating conditions,while maintaining a moderate level of model complexity.展开更多
Vibration cutting has emerged as a promising method for creating surface functional microstructures.However,achieving precise tool setting is a time-consuming process that significantly impacts process efficiency.This...Vibration cutting has emerged as a promising method for creating surface functional microstructures.However,achieving precise tool setting is a time-consuming process that significantly impacts process efficiency.This study proposes an intelligent approach for tool setting in vibration cutting using machine vision and hearing,divided into two steps.In the first step,machine vision is employed to achieve rough precision in tool setting within tens of micrometers.Subsequently,in the second step,machine hearing utilizes sound pickup to capture vibration audio signals,enabling fine tool adjustment within 1μm precision.The relationship between the spectral intensity of vibration audio and cutting depth is analyzed to establish criteria for tool–workpiece contact.Finally,the efficacy of this approach is validated on an ultra-precision platform,demonstrating that the automated tool-setting process takes no more than 74 s.The total cost of the vision and hearing sensors is less than$1500.展开更多
The prediction of tool wear in CNC machine tools is a critical aspect of ensuring the efficient operation and longevity of manufacturing equipment.Tool wear significantly impacts machining accuracy,surface finish qual...The prediction of tool wear in CNC machine tools is a critical aspect of ensuring the efficient operation and longevity of manufacturing equipment.Tool wear significantly impacts machining accuracy,surface finish quality,and operational downtime,making its prediction essential for proactive maintenance strategies.This paper explores the integration of Digital Twin technology with tool wear prediction models to enhance the precision and reliability of wear forecasting in CNC machines.We review existing methodologies for tool wear prediction,including physics-based models,data-driven approaches,and hybrid models,with an emphasis on their strengths and limitations.Furthermore,the paper highlights the role of Digital Twin technology in creating real-time,virtual replicas of CNC machines that can dynamically monitor tool wear and provide actionable insights for optimization.By leveraging real-time data and advanced simulation techniques,Digital Twin-based prediction models offer significant improvements over traditional methods.The paper concludes by discussing future directions for integrating machine learning,deep learning,and real-time data analytics into the tool wear prediction process,ultimately contributing to the development of more intelligent and adaptive manufacturing systems.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
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
BACKGROUND Hyperspectral imaging(HSI)offers useful information on organ quality and has already been successfully used in kidney and liver transplantation to assess transplanted organs.Up to now,there is no case repor...BACKGROUND Hyperspectral imaging(HSI)offers useful information on organ quality and has already been successfully used in kidney and liver transplantation to assess transplanted organs.Up to now,there is no case report in the literature describing HSI for quality assessment of a machine perfused donor liver.The allocated liver from a 49-year-old female donor(161 cm,70 kg)was perfused with the OrganOx®normothermic machine perfusion system in the recommended way.Organ quality assessment was performed based on laboratory values at defined time points.In addition,the final evaluation of the liver comprised macroscopic findings and HSI of each liver segment.After discarding the organ,biopsies were taken from each segment and correlated with the results of the HSI.CASE SUMMARY The donor liver’s size(29 cm×17 cm×11 cm)and weight of 2180 g posed challenges for adequate placement within the organ container.Baseline biopsy of the liver revealed no evidence of fibrosis,steatosis or inflammation.An hour after perfusion start,measurements of the perfusate indicated a pH of 7.18,a glucose level of 404 mg/dL,and a lactate level of 1.7 mmol/L.Throughout perfusion,a significant decline in glucose levels began at the fourth hour,reaching a nadir of 20 mg/dL after eight hours.Concurrently,lactate levels steadily rose,peaking at 4.9 mmol/L after the total perfusion time of 12 hours.Macroscopic alterations(signs of congestion and reduced blood circulation)on the liver’s surface were noted,particularly pronounced in segments 2,3,and 8.HSI of these areas unveiled significant reduced oxygenation.Consequently,based on all these observations,the decision was made to discard the organ.Histological examination of the altered regions revealed congestion,necrotic changes,and dissociation of CONCLUSION This case report describes the integration of HSI in the decision making of the decline of a 49-year-old machine perfused donor liver.HSI offered useful information concerning the tissue morphology and graft viability and could therefore be a useful additional tool in assessing donor liver quality before transplantation.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 advantages of genome selection(GS) in animal and plant breeding are self-evident.Traditional parametric models have disadvantage in better fit the increasingly large sequencing data and capture complex effects acc...The advantages of genome selection(GS) in animal and plant breeding are self-evident.Traditional parametric models have disadvantage in better fit the increasingly large sequencing data and capture complex effects accurately.Machine learning models have demonstrated remarkable potential in addressing these challenges.In this study,we introduced the concept of mixed kernel functions to explore the performance of support vector machine regression(SVR) in GS.Six single kernel functions(SVR_L,SVR_C,SVR_G,SVR_P,SVR_S,SVR_L) and four mixed kernel functions(SVR_GS,SVR_GP,SVR_LS,SVR_LP) were used to predict genome breeding values.The prediction accuracy,mean squared error(MSE) and mean absolute error(MAE) were used as evaluation indicators to compare with two traditional parametric models(GBLUP,BayesB) and two popular machine learning models(RF,KcRR).The results indicate that in most cases,the performance of the mixed kernel function model significantly outperforms that of GBLUP,BayesB and single kernel function.For instance,for T1 in the pig dataset,the predictive accuracy of SVR_GS is improved by 10% compared to GBLUP,and by approximately 4.4 and 18.6% compared to SVR_G and SVR_S respectively.For E1 in the wheat dataset,SVR_GS achieves 13.3% higher prediction accuracy than GBLUP.Among single kernel functions,the Laplacian and Gaussian kernel functions yield similar results,with the Gaussian kernel function performing better.The mixed kernel function notably reduces the MSE and MAE when compared to all single kernel functions.Furthermore,regarding runtime,SVR_GS and SVR_GP mixed kernel functions run approximately three times faster than GBLUP in the pig dataset,with only a slight increase in runtime compared to the single kernel function model.In summary,the mixed kernel function model of SVR demonstrates speed and accuracy competitiveness,and the model such as SVR_GS has important application potential for GS.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
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
Off-axis aspherical mirrors are widely used in optical systems and precision measuring instruments,whereas off-axis aspherical mirrors with large sizes and off-axis are used in large optical systems such as astronomic...Off-axis aspherical mirrors are widely used in optical systems and precision measuring instruments,whereas off-axis aspherical mirrors with large sizes and off-axis are used in large optical systems such as astronomical telescopes and radio telescopes.However,if the off-axis amount of an off-axis aspherical mirror exceeds the capability of the machine tool,traditional rotary-turning machining methods are not applicable,and advanced computerized numerical control(CNC)machining methods,such as the slow-tool-servo method,must be im-plemented.This article proposes a non-conventional offset(NCO)fabrication method based on slow-tool-servo single-point diamond turning for machining off-axis aspherical surfaces with large off-axis amounts.This method is theoretically applicable to the machining of off-axis aspherical surfaces with any off-axis amount.NCO fab-rication is a simpler and more efficient path-planning solution for machining individual off-axis parabolic sur-faces.In addition,corresponding solutions for other types of aspherical surfaces are proposed using the NCO method.The turning depths of workpieces with different off-axis amounts at the same machining position are analyzed and compared.A specific measurement scheme for the NCO method is presented,and the experimental results indicate that the PV and RMS form errors are 0.658μm and 60 nm,respectively.This work demonstrates that the NCO method can effectively deal with the machining challenges of off-axis aspherical structures with large off-axis amounts.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
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
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
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
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
基金Supported by the National Natural Science Foundation of China(Grant Nos.52375448,52275440).
文摘The CNC machine tool is the fundamental equipment of the manufacturing industry,particularly in sectors where achieving high levels of accuracy is crucial.Geometric accuracy design is an important step in machine tool design and plays an essential role in determining the machining accuracy of the workpiece.Researchers have extensively studied methods to model,extract,optimize,and measure the geometric errors that affect the geometric accuracy of machine tools.This paper provides a comprehensive review of the state-of-the-art approaches and an overview of the latest research progress associated with geometric accuracy design in CNC machine tools.This paper explores the interrelated aspects of CNC machine tool accuracy design:modeling,analysis and optimization.Accuracy analysis,which includes geometric error modeling and sensitivity analysis,determines a machine tool’s output accuracy through its volumetric error model,given the known accuracy of its individual components.Conversely,accuracy allocation designs the accuracy of the machine tool components according to given output accuracy requirements to achieve optimization between the objectives of manufacturing cost,quality,reliability,and environmental impact.In addition to discussing design factors and evaluation methods,this paper outlines methods for verifying the accuracy of design results,aiming to provide a practical basis for ensuring that the designed accuracy is achieved.Finally,the challenges and future research directions in geometric accuracy design are highlighted.
基金supported by the Key R&D Program of Zhejiang Province(Nos.2023C01166 and 2024SJCZX0046)the Zhejiang Provincial Natural Science Foundation of China(Nos.LDT23E05013E05 and LD24E050009)the Natural Science Foundation of Ningbo(No.2021J150),China.
文摘Accuracy allocation is crucial in the accuracy design of machining tools.Current accuracy allocation methods primarily focus on positional deviation,with little consideration for tool direction deviation.To address this issue,we propose a geometric error cost sensitivity-based accuracy allocation method for five-axis machine tools.A geometric error model consisting of 4l error components is constructed based on homogeneous transformation matrices.Volumetric points with positional and tool direction deviations are randomly sampled to evaluate the accuracy of the machine tool.The sensitivity of each error component at these sampling points is analyzed using the Sobol method.To balance the needs of geometric precision and manufacturing cost,a geometric error cost sensitivity function is developed to estimate the required cost.By allocating error components affecting tool direction deviation first and the remaining components second,this allocation scheme ensures that both deviations meet the requirements.We also perform numerical simulation of a BC-type(B-axis and C-axis type)five-axis machine tool to validate the method.The results show that the new allocation scheme reduces the total geometric error cost by 27.8%compared to a uniform allocation scheme,and yields the same positional and tool direction machining accuracies.
文摘Thermal errors in CNC machine tools,particularly those involving the spindle,significantly affect machining accuracy and performance.These errors,caused by temperature fluctuations in the spindle and surrounding components,result in dimensional deviations that can lead to poor part quality and reduced precision in high-speed manufacturing processes.This paper explores thermal error modeling and compensation methods for the spindle of five-axis CNC machine tools.A detailed analysis of the heat generation,transfer mechanisms,and finite element analysis(FEA)is presented to develop accurate thermal error models.Compensation techniques,such as model-based methods,sensor-based methods,real-time compensation algorithms,and hybrid approaches,are critically reviewed.This study also discusses the challenges in real-time compensation and the integration of thermal error compensation with machine tool control systems.The objective is to provide a comprehensive understanding of thermal error phenomena and their compensation strategies,ultimately contributing to the enhancement of machining accuracy in advanced manufacturing applications.
基金the National Key Research and Development Program of China(Grant No.2022YFB3302700)the National Natural Science Foundation of China(Grant No.52375486)the Shanghai Rising-Star Program(Grant No.22QB1404200).
文摘In intelligentmanufacturing processes such as aerospace production,computer numerical control(CNC)machine tools require real-time optimization of process parameters to meet precision machining demands.These dynamic operating conditions increase the risk of fatigue damage in CNC machine tool bearings,highlighting the urgent demand for rapid and accurate fault diagnosis methods that can maintain production efficiency and extend equipment uptime.However,varying conditions induce feature distribution shifts,and scarce fault samples limitmodel generalization.Therefore,this paper proposes a causal-Transformer-based meta-learning(CTML)method for bearing fault diagnosis in CNC machine tools,comprising three core modules:(1)the original bearing signal is transformed into a multi-scale time-frequency feature space using continuous wavelet transform;(2)a causal-Transformer architecture is designed to achieve feature extraction and fault classification based on the physical causal law of fault propagation;(3)the above mechanisms are integrated into a model-agnostic meta-learning(MAML)framework to achieve rapid cross-condition adaptation through an adaptive gradient pruning strategy.Experimental results using the multiple bearing dataset show that under few-shot cross-condition scenarios(3-way 1-shot and 3-way 5-shot),the proposed CTML outperforms benchmark models(e.g.,Transformer,domain adversarial neural networks(DANN),and MAML)in terms of classification accuracy and sensitivity to operating conditions,while maintaining a moderate level of model complexity.
基金the financial support for this research provided by the National Natural Science Foundation of China(Grant Nos.52275470,124115301,and 52105458)the Natural Science Foundation of Beijing(Grant No.3222009).
文摘Vibration cutting has emerged as a promising method for creating surface functional microstructures.However,achieving precise tool setting is a time-consuming process that significantly impacts process efficiency.This study proposes an intelligent approach for tool setting in vibration cutting using machine vision and hearing,divided into two steps.In the first step,machine vision is employed to achieve rough precision in tool setting within tens of micrometers.Subsequently,in the second step,machine hearing utilizes sound pickup to capture vibration audio signals,enabling fine tool adjustment within 1μm precision.The relationship between the spectral intensity of vibration audio and cutting depth is analyzed to establish criteria for tool–workpiece contact.Finally,the efficacy of this approach is validated on an ultra-precision platform,demonstrating that the automated tool-setting process takes no more than 74 s.The total cost of the vision and hearing sensors is less than$1500.
文摘The prediction of tool wear in CNC machine tools is a critical aspect of ensuring the efficient operation and longevity of manufacturing equipment.Tool wear significantly impacts machining accuracy,surface finish quality,and operational downtime,making its prediction essential for proactive maintenance strategies.This paper explores the integration of Digital Twin technology with tool wear prediction models to enhance the precision and reliability of wear forecasting in CNC machines.We review existing methodologies for tool wear prediction,including physics-based models,data-driven approaches,and hybrid models,with an emphasis on their strengths and limitations.Furthermore,the paper highlights the role of Digital Twin technology in creating real-time,virtual replicas of CNC machines that can dynamically monitor tool wear and provide actionable insights for optimization.By leveraging real-time data and advanced simulation techniques,Digital Twin-based prediction models offer significant improvements over traditional methods.The paper concludes by discussing future directions for integrating machine learning,deep learning,and real-time data analytics into the tool wear prediction process,ultimately contributing to the development of more intelligent and adaptive manufacturing systems.
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.
文摘BACKGROUND Hyperspectral imaging(HSI)offers useful information on organ quality and has already been successfully used in kidney and liver transplantation to assess transplanted organs.Up to now,there is no case report in the literature describing HSI for quality assessment of a machine perfused donor liver.The allocated liver from a 49-year-old female donor(161 cm,70 kg)was perfused with the OrganOx®normothermic machine perfusion system in the recommended way.Organ quality assessment was performed based on laboratory values at defined time points.In addition,the final evaluation of the liver comprised macroscopic findings and HSI of each liver segment.After discarding the organ,biopsies were taken from each segment and correlated with the results of the HSI.CASE SUMMARY The donor liver’s size(29 cm×17 cm×11 cm)and weight of 2180 g posed challenges for adequate placement within the organ container.Baseline biopsy of the liver revealed no evidence of fibrosis,steatosis or inflammation.An hour after perfusion start,measurements of the perfusate indicated a pH of 7.18,a glucose level of 404 mg/dL,and a lactate level of 1.7 mmol/L.Throughout perfusion,a significant decline in glucose levels began at the fourth hour,reaching a nadir of 20 mg/dL after eight hours.Concurrently,lactate levels steadily rose,peaking at 4.9 mmol/L after the total perfusion time of 12 hours.Macroscopic alterations(signs of congestion and reduced blood circulation)on the liver’s surface were noted,particularly pronounced in segments 2,3,and 8.HSI of these areas unveiled significant reduced oxygenation.Consequently,based on all these observations,the decision was made to discard the organ.Histological examination of the altered regions revealed congestion,necrotic changes,and dissociation of CONCLUSION This case report describes the integration of HSI in the decision making of the decline of a 49-year-old machine perfused donor liver.HSI offered useful information concerning the tissue morphology and graft viability and could therefore be a useful additional tool in assessing donor liver quality before transplantation.
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 China Agriculture Research System of MOF and MARAthe National Natural Science Foundation of China (31872337 and 31501919)the Agricultural Science and Technology Innovation Project,China (ASTIP-IAS02)。
文摘The advantages of genome selection(GS) in animal and plant breeding are self-evident.Traditional parametric models have disadvantage in better fit the increasingly large sequencing data and capture complex effects accurately.Machine learning models have demonstrated remarkable potential in addressing these challenges.In this study,we introduced the concept of mixed kernel functions to explore the performance of support vector machine regression(SVR) in GS.Six single kernel functions(SVR_L,SVR_C,SVR_G,SVR_P,SVR_S,SVR_L) and four mixed kernel functions(SVR_GS,SVR_GP,SVR_LS,SVR_LP) were used to predict genome breeding values.The prediction accuracy,mean squared error(MSE) and mean absolute error(MAE) were used as evaluation indicators to compare with two traditional parametric models(GBLUP,BayesB) and two popular machine learning models(RF,KcRR).The results indicate that in most cases,the performance of the mixed kernel function model significantly outperforms that of GBLUP,BayesB and single kernel function.For instance,for T1 in the pig dataset,the predictive accuracy of SVR_GS is improved by 10% compared to GBLUP,and by approximately 4.4 and 18.6% compared to SVR_G and SVR_S respectively.For E1 in the wheat dataset,SVR_GS achieves 13.3% higher prediction accuracy than GBLUP.Among single kernel functions,the Laplacian and Gaussian kernel functions yield similar results,with the Gaussian kernel function performing better.The mixed kernel function notably reduces the MSE and MAE when compared to all single kernel functions.Furthermore,regarding runtime,SVR_GS and SVR_GP mixed kernel functions run approximately three times faster than GBLUP in the pig dataset,with only a slight increase in runtime compared to the single kernel function model.In summary,the mixed kernel function model of SVR demonstrates speed and accuracy competitiveness,and the model such as SVR_GS has important application potential for GS.
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.
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Supported by National Key R&D Program of China(Grant No.2023YFE0203800)the National Natural Science Foundation of China(Grant No.52105482).
文摘Off-axis aspherical mirrors are widely used in optical systems and precision measuring instruments,whereas off-axis aspherical mirrors with large sizes and off-axis are used in large optical systems such as astronomical telescopes and radio telescopes.However,if the off-axis amount of an off-axis aspherical mirror exceeds the capability of the machine tool,traditional rotary-turning machining methods are not applicable,and advanced computerized numerical control(CNC)machining methods,such as the slow-tool-servo method,must be im-plemented.This article proposes a non-conventional offset(NCO)fabrication method based on slow-tool-servo single-point diamond turning for machining off-axis aspherical surfaces with large off-axis amounts.This method is theoretically applicable to the machining of off-axis aspherical surfaces with any off-axis amount.NCO fab-rication is a simpler and more efficient path-planning solution for machining individual off-axis parabolic sur-faces.In addition,corresponding solutions for other types of aspherical surfaces are proposed using the NCO method.The turning depths of workpieces with different off-axis amounts at the same machining position are analyzed and compared.A specific measurement scheme for the NCO method is presented,and the experimental results indicate that the PV and RMS form errors are 0.658μm and 60 nm,respectively.This work demonstrates that the NCO method can effectively deal with the machining challenges of off-axis aspherical structures with large off-axis amounts.
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.
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 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.
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.
