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
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 application and promotion of waste glass powder concrete(WGPC)cansignificantly alleviate the pressure of concrete material scarcity and environmental pollution.Compressive strength(CS)is a critical parameter for e...The application and promotion of waste glass powder concrete(WGPC)cansignificantly alleviate the pressure of concrete material scarcity and environmental pollution.Compressive strength(CS)is a critical parameter for evaluating the efficacy of WGPC.Unlike conventional testing methods,machine learning techniques offer precise and reliable predictions of concrete’s compressive strength,especially in its long-term mechanical properties.In this work,four models,namely Multiple Linear Regression(MLR),Back Propagation Neural Network(BPNN),Support Vector Regression(SVR),and Random Forest Regression(RFR)were employed.Furthermore,particle swarm optimization(PSO)algorithm and cross-validation techniques were applied to fine-tune the model parameters,striving for peak prediction performance.The results indicated that optimized models generally exhibit enhanced predictive accuracy compared to their basic counterparts.Notably,the PSO-RFR model excels among all evaluated models,showcasing superior performance on the testing dataset.It achieves a coefficient of determination(R^(2))of 0.9231,a mean absolute error(MAE)of 2.1073,and a root mean square error(RMSE)of 3.6903.When compared to experimental results,the PSO-RFR and PSO-BPNN models demonstrate exceptional predictive accuracy.Notably,the PSO-BPNN model exhibits the closest R^(2)values between its training and test sets.This close alignment of R^(2)values between the training and testing sets reflects the PSO-BPNN model’s superior generalization ability for unseen data.The findings present an efficient method for predicting concrete’s compressive strength,contributing to the sustainable development of concrete materials,and providing theoretical support for their research and application.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
Tropospheric zenith wet delay(ZWD)plays a vital role in the analysis of space geodetic observations.In recent years,machine learning methods have been increasingly applied to improve the accuracy of ZWD calculations.H...Tropospheric zenith wet delay(ZWD)plays a vital role in the analysis of space geodetic observations.In recent years,machine learning methods have been increasingly applied to improve the accuracy of ZWD calculations.However,a single machine learning model has limited generalization capabilities.To address these limitations,this study introduces a novel machine learning fusion(MLF)algorithm with stronger generalization capabilities to enhance ZWD modeling and prediction accuracy.The MLF algorithm utilizes a two-layer structure integrating extra trees(ET),backpropagation neural network(BPNN),and linear regression models.By comparing the root mean square error(RMSE)of these models,we found that both ET-based and MLF-based models outperform RF-based and BPNN-based models in terms of internal and external accuracy,across both surface meteorological data-based and blind models.The improvement in exte rnal accuracy is particularly significant in the blind models.Our re sults show that the MLF(with an RMSE of 3.93 cm)and ET(3.99 cm)models outperform the traditional GPT3model(4.07 cm),while the RF(4.21 cm)and BPNN(4.14 cm)have worse external accuracies than the GPT3 model.It is worth noting that the BPNN suffered from overfitting during external accuracy tests,which was avoided by the MLF.In summary,regardless of the availability of surface meteorological data,the MLF-based empirical models demonstrate superior internal and external accuracy compared to the other tested models in this study.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
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
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 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 application and promotion of waste glass powder concrete(WGPC)cansignificantly alleviate the pressure of concrete material scarcity and environmental pollution.Compressive strength(CS)is a critical parameter for evaluating the efficacy of WGPC.Unlike conventional testing methods,machine learning techniques offer precise and reliable predictions of concrete’s compressive strength,especially in its long-term mechanical properties.In this work,four models,namely Multiple Linear Regression(MLR),Back Propagation Neural Network(BPNN),Support Vector Regression(SVR),and Random Forest Regression(RFR)were employed.Furthermore,particle swarm optimization(PSO)algorithm and cross-validation techniques were applied to fine-tune the model parameters,striving for peak prediction performance.The results indicated that optimized models generally exhibit enhanced predictive accuracy compared to their basic counterparts.Notably,the PSO-RFR model excels among all evaluated models,showcasing superior performance on the testing dataset.It achieves a coefficient of determination(R^(2))of 0.9231,a mean absolute error(MAE)of 2.1073,and a root mean square error(RMSE)of 3.6903.When compared to experimental results,the PSO-RFR and PSO-BPNN models demonstrate exceptional predictive accuracy.Notably,the PSO-BPNN model exhibits the closest R^(2)values between its training and test sets.This close alignment of R^(2)values between the training and testing sets reflects the PSO-BPNN model’s superior generalization ability for unseen data.The findings present an efficient method for predicting concrete’s compressive strength,contributing to the sustainable development of concrete materials,and providing theoretical support for their research and application.
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 National Natural Science Foundation of China Key Program(12431014)Key Project of Hunan Education Department(22A0126)+1 种基金Natural Science Foundation of Hunan Province(2022JJ30555)Postgraduate Scientific Research Innovation Project of Xiangtan University(XDCX2024Y172)。
文摘Tropospheric zenith wet delay(ZWD)plays a vital role in the analysis of space geodetic observations.In recent years,machine learning methods have been increasingly applied to improve the accuracy of ZWD calculations.However,a single machine learning model has limited generalization capabilities.To address these limitations,this study introduces a novel machine learning fusion(MLF)algorithm with stronger generalization capabilities to enhance ZWD modeling and prediction accuracy.The MLF algorithm utilizes a two-layer structure integrating extra trees(ET),backpropagation neural network(BPNN),and linear regression models.By comparing the root mean square error(RMSE)of these models,we found that both ET-based and MLF-based models outperform RF-based and BPNN-based models in terms of internal and external accuracy,across both surface meteorological data-based and blind models.The improvement in exte rnal accuracy is particularly significant in the blind models.Our re sults show that the MLF(with an RMSE of 3.93 cm)and ET(3.99 cm)models outperform the traditional GPT3model(4.07 cm),while the RF(4.21 cm)and BPNN(4.14 cm)have worse external accuracies than the GPT3 model.It is worth noting that the BPNN suffered from overfitting during external accuracy tests,which was avoided by the MLF.In summary,regardless of the availability of surface meteorological data,the MLF-based empirical models demonstrate superior internal and external accuracy compared to the other tested models in this study.
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.
