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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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Modeling of unconfined compressive strength of soil-RAP blend stabilized with Portland cement using multivariateadaptive regression spline

Ali Reza GHANIZADEH, Morteza RAHROVAN

《结构与土木工程前沿（英文）》 2019年 第13卷 第4期   页码 787-799 doi: 10.1007/s11709-019-0516-8

摘要： The recycled layer in full-depth reclamation (FDR) method is a mixture of coarse aggregates and reclaimed asphalt pavement (RAP) which is stabilized by a stabilizer agent. For design and quality control of the final product in FDR method, the unconfined compressive strength of stabilized material should be known. This paper aims to develop a mathematical model for predicting the unconfined compressive strength (UCS) of soil-RAP blend stabilized with Portland cement based on multivariate adaptive regression spline (MARS). To this end, two different aggregate materials were mixed with different percentages of RAP and then stabilized by different percentages of Portland cement. For training and testing of MARS model, total of 64 experimental UCS data were employed. Predictors or independent variables in the developed model are percentage of RAP, percentage of cement, optimum moisture content, percent passing of #200 sieve, and curing time. The results demonstrate that MARS has a great ability for prediction of the UCS in case of soil-RAP blend stabilized with Portland cement ( is more than 0.97). Sensitivity analysis of the proposed model showed that the cement, optimum moisture content, and percent passing of #200 sieve are the most influential parameters on the UCS of FDR layer.

关键词： full-depth reclamation     soil-reclaimed asphalt pavement blend     Portland cement     unconfined compressive strength     multivariate adaptive regression spline    

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PyLUR: Efficient software for land use regression modeling the spatial distribution of air pollutants

Xuying Ma, Ian Longley, Jennifer Salmond, Jay Gao

《环境科学与工程前沿（英文）》 2020年 第14卷 第3期 doi: 10.1007/s11783-020-1221-5

摘要： PyLUR comprises four modules for developing and applying a LUR model. It considers both conventional and novel potential predictor variables. GDAL/OGR libraries are used to do spatial analysis in the modeling and prediction. Developed on Python platform, PyLUR is rather efficient in data processing. Land use regression (LUR) models have been widely used in air pollution modeling. This regression-based approach estimates the ambient pollutant concentrations at un-sampled points of interest by considering the relationship between ambient concentrations and several predictor variables selected from the surrounding environment. Although conceptually quite simple, its successful implementation requires detailed knowledge of the area, expertise in GIS, statistics, and programming skills, which makes this modeling approach relatively inaccessible to novice users. In this contribution, we present a LUR modeling and pollution-mapping software named PyLUR. It uses GDAL/OGR libraries based on the Python platform and can build a LUR model and generate pollutant concentration maps efficiently. This self-developed software comprises four modules: a potential predictor variable generation module, a regression modeling module, a model validation module, and a prediction and mapping module. The performance of the newly developed PyLUR is compared to an existing LUR modeling software called RLUR (with similar functions implemented on R language platform) in terms of model accuracy, processing efficiency and software stability. The results show that PyLUR out-performs RLUR for modeling in the Bradford and Auckland case studies examined. Furthermore, PyLUR is much more efficient in data processing and it has a capability to handle detailed GIS input data.

关键词： LUR     Air pollution modelling     GIS spatial analysis     GDAL/OGR Python     Pollutant concentration mapping    

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Modeling oblique load carrying capacity of batter pile groups using neural network, random forest regression

Tanvi SINGH, Mahesh PAL, V. K. ARORA

《结构与土木工程前沿（英文）》 2019年 第13卷 第3期   页码 674-685 doi: 10.1007/s11709-018-0505-3

摘要： M5 model tree, random forest regression (RF) and neural network (NN) based modelling approaches were used to predict oblique load carrying capacity of batter pile groups using 247 laboratory experiments with smooth and rough pile groups. Pile length ( ), angle of oblique load ( ), sand density ( ), number of batter piles ( ), and number of vertical piles ( ) as input and oblique load ( ) as output was used. Results suggest improved performance by RF regression for both pile groups. M5 model tree provides simple linear relation which can be used for the prediction of oblique load for field data also. Model developed using RF regression approach with smooth pile group data was found to be in good agreement for rough piles data. NN based approach was found performing equally well with both smooth and rough piles. Sensitivity analysis using all three modelling approaches suggest angle of oblique load ( ) and number of batter pile ( ) affect the oblique load capacity for both smooth and rough pile groups.

关键词： batter piles     oblique load test     neural network     M5 model tree     random forest regression     ANOVA    

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Modeling the methyldiethanolamine-piperazine scrubbing system for CO

Stefania Moioli,Laura A. Pellegrini

《化学科学与工程前沿（英文）》 2016年 第10卷 第1期   页码 162-175 doi: 10.1007/s11705-016-1555-5

摘要： Aqueous solutions of methyldiethanolamine (MDEA) and piperazine (PZ) are commonly used solvent nowadays. In this work a thermodynamic analysis with the Electrolyte-NRTL model has been performed for systems composed of acidic gases and MDEA+PZ aqueous solution. ASPEN Plus has been used for thermodynamic modeling. Values of binary interaction parameters for liquid phase activity coefficients have been estimated from regressions of experimental data. Moreover, the influence of the interactions between ion pairs and MDEA or PZ molecular species has been analyzed. The final aim is to obtain a reliable tool for design and simulation of absorption and stripping columns, fundamentals also in order to carry out energy saving studies.

关键词： vapor-liquid equilibrium     methyldietanolamine     piperazine     regression     Electrolyte-NRTL    

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Multiple regression models for energy consumption of office buildings in different climates in China

Siyu ZHOU, Neng ZHU

《能源前沿（英文）》 2013年 第7卷 第1期   页码 103-110 doi: 10.1007/s11708-012-0220-z

摘要： The energy consumption of office buildings in China has been growing significantly in recent years. Obviously, there are significant relationships between building envelope and the energy consumption of office buildings. The 8 key building envelope influencing factors were found in this paper to evaluate their effects on the energy consumption of the air-conditioning system. The typical combinations of the key influencing factors were performed in Trnsy simulation. Then on the basis of the simulated results, the multiple regression models were developed respectively for the four climates of China—hot summer and warm winter, hot summer and cold winter, cold, and severely cold. According to the analysis of regression coefficients, the appropriate building envelope design schemes were discussed in different climates. At last, the regression model evaluations consisting of the simulation evaluations and the actual case evaluations were performed to verify the feasibility and accuracy of the regression models. The error rates are within±5% in the simulation evaluations and within±15% in the actual case evaluations. It is believed that the regression models developed in this paper can be used to estimate the energy consumption of office buildings in different climates when various building envelope designs are considered.

关键词： regression model     energy consumption     building envelope     office building     different climates    

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Interaction behavior and load sharing pattern of piled raft using nonlinear regression and LM algorithm-based

《结构与土木工程前沿（英文）》 2021年 第15卷 第5期   页码 1181-1198 doi: 10.1007/s11709-021-0744-6

摘要： In the recent era, piled raft foundation (PRF) has been considered an emergent technology for offshore and onshore structures. In previous studies, there is a lack of illustration regarding the load sharing and interaction behavior which are considered the main intents in the present study. Finite element (FE) models are prepared with various design variables in a double-layer soil system, and the load sharing and interaction factors of piled rafts are estimated. The obtained results are then checked statistically with nonlinear multiple regression (NMR) and artificial neural network (ANN) modeling, and some prediction models are proposed. ANN models are prepared with Levenberg–Marquardt (LM) algorithm for load sharing and interaction factors through backpropagation technique. The factor of safety (FS) of PRF is also estimated using the proposed NMR and ANN models, which can be used for developing the design strategy of PRF.

关键词： interaction     load sharing ratio     piled raft     nonlinear regression     artificial neural network    

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Multivariable regression model for Fox depth correction factor

Ravi Kant MITTAL, Sanket RAWAT, Piyush BANSAL

《结构与土木工程前沿（英文）》 2019年 第13卷 第1期   页码 103-109 doi: 10.1007/s11709-018-0474-6

摘要： This paper presents a simple and efficient equation for calculating the Fox depth correction factor used in computation of settlement reduction due to foundation embedment. Classical solution of Boussinesq theory was used originally to develop the Fox depth correction factor equations which were rather complex in nature. The equations were later simplified in the form of graphs and tables and referred in various international code of practices and standard texts for an unsophisticated and quick analysis. However, these tables and graphs provide the factor only for limited values of the input variables and hence again complicates the process of automation of analysis. Therefore, this paper presents a non-linear regression model for the analysis of effect of embedment developed using “IBM Statistical Package for the Social Sciences” software. Through multiple iterations, the value of coefficient of determination is found to reach 0.987. The equation is straightforward, competent and easy to use for both manual and automated calculation of the Fox depth correction factor for wide range of input values. Using the developed equation, parametric study is also conducted in the later part of the paper to analyse the extent of effect of a particular variable on the Fox depth factor.

关键词： settlement     embedment     Fox depth correction factor     regression     multivariable    

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of driver-response relationships: identifying factors using a novel framework integrating quantile regression

《环境科学与工程前沿（英文）》 2023年 第17卷 第6期 doi: 10.1007/s11783-023-1676-2

摘要：

● A novel framework integrating quantile regression with machine learning is proposed.

关键词： Driver-response     Upper boundary of relationship     Interpretable machine learning     Quantile regression     Total phosphorus     Chlorophyll a    

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Determination of effective stress parameter of unsaturated soils: A Gaussian process regression approach

Pijush Samui, Jagan J

《结构与土木工程前沿（英文）》 2013年 第7卷 第2期   页码 133-136 doi: 10.1007/s11709-013-0202-1

摘要： This article examines the capability of Gaussian process regression (GPR) for prediction of effective stress parameter ( ) of unsaturated soil. GPR method proceeds by parameterising a covariance function, and then infers the parameters given the data set. Input variables of GPR are net confining pressure ( ), saturated volumetric water content ( ), residual water content ( ), bubbling pressure ( ), suction ( ) and fitting parameter ( ). A comparative study has been carried out between the developed GPR and Artificial Neural Network (ANN) models. A sensitivity analysis has been done to determine the effect of each input parameter on . The developed GPR gives the variance of predicted . The results show that the developed GPR is reliable model for prediction of of unsaturated soil.

关键词： unsaturated soil     effective stress parameter     Gaussian process regression (GPR)     artificial neural network (ANN)     variance    

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Multiple linear regression, artificial neural network, and fuzzy logic prediction of 28 days compressive

Faezehossadat KHADEMI,Mahmoud AKBARI,Sayed Mohammadmehdi JAMAL,Mehdi NIKOO

《结构与土木工程前沿（英文）》 2017年 第11卷 第1期   页码 90-99 doi: 10.1007/s11709-016-0363-9

摘要： Evaluating the in situ concrete compressive strength by means of cores cut from hardened concrete is acknowledged as the most ordinary method, however, it is very difficult to predict the compressive strength of concrete since it is affected by many factors such as different mix designs, methods of mixing, curing conditions, compaction, etc. In this paper, considering the experimental results, three different models of multiple linear regression model (MLR), artificial neural network (ANN), and adaptive neuro-fuzzy inference system (ANFIS) are established, trained, and tested within the Matlab programming environment for predicting the 28 days compressive strength of concrete with 173 different mix designs. Finally, these three models are compared with each other and resulted in the fact that ANN and ANFIS models enables us to reliably evaluate the compressive strength of concrete with different mix designs, however, multiple linear regression model is not feasible enough in this area because of nonlinear relationship between the concrete mix parameters. Finally, the sensitivity analysis (SA) for two different sets of parameters on the concrete compressive strength prediction are carried out.

关键词： concrete     28 days compressive strength     multiple linear regression     artificial neural network     ANFIS     sensitivity analysis (SA)    

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Prediction of cutting forces in machining of unidirectional glass fiber reinforced plastics composite

Surinder Kumar GILL, Meenu GUPTA, P. S. SATSANGI

《机械工程前沿（英文）》 2013年 第8卷 第2期   页码 187-200 doi: 10.1007/s11465-013-0262-x

摘要：

Machining of plastic materials has become increasingly important in any engineering industry subsequently the prediction of cutting forces. Forces quality has greater influence on components, which are coming in contact with each other. So it becomes necessary to measure and study machined forces and its behavior. In this research work, experimental investigations are conducted to determine the effects of cutting conditions and tool geometry on the cutting forces in the turning of the unidirectional glass fiber reinforced plastics (UD-GFRP) composites. In this experimental study, carbide tool (K10) having different tool nose radius and tool rake angle is used. Experiments are conducted based on the established Taguchi’s technique L18 orthogonal array on a lathe machine. It is found that the depth of cut is the cutting parameter, which has greater influence on cutting forces. The effect of the tool nose radius and tool rake angles on the cutting forces are also considerably significant. Based on statistical analysis, multiple regression model for cutting forces is derived with satisfactory coefficient (R2). This model proved to be highly preferment for predicting cutting forces.

关键词： unidirectional glass fiber reinforced plastics (UD-GFRP) composites     machining     cutting forces (tangential     feed and radial force)     ANOVA     regression modeling     carbide tool (K10)    

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SPT based determination of undrained shear strength: Regression models and machine learning

Walid Khalid MBARAK, Esma Nur CINICIOGLU, Ozer CINICIOGLU

《结构与土木工程前沿（英文）》 2020年 第14卷 第1期   页码 185-198 doi: 10.1007/s11709-019-0591-x

摘要： The purpose of this study is the accurate prediction of undrained shear strength using Standard Penetration Test results and soil consistency indices, such as water content and Atterberg limits. With this study, along with the conventional methods of simple and multiple linear regression models, three machine learning algorithms, random forest, gradient boosting and stacked models, are developed for prediction of undrained shear strength. These models are employed on a relatively large data set from different projects around Turkey covering 230 observations. As an improvement over the available studies in literature, this study utilizes correct statistical analyses techniques on a relatively large database, such as using a train/test split on the data set to avoid overfitting of the developed models. Furthermore, the validity and consistency of the prediction results are ensured with the correct use of statistical measures like -value and cross-validation which were missing in previous studies. To compare the performances of the models developed in this study with the prior ones existing in literature, all models were applied on the test data set and their performances are evaluated in terms of the resulting root mean squared error ( ) values and coefficient of determination ( ). Accordingly, the models developed in this study demonstrate superior prediction capabilities compared to all of the prior studies. Moreover, to facilitate the use of machine learning algorithms for prediction purposes, entire source code prepared for this study and the collected data set are provided as supplements of this study.

关键词： undrained shear strength     linear regression     random forest     gradient boosting     machine learning     standard penetration test    

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Presentation of regression analysis, GP and GMDH models to predict the pedestrian density in various

Iraj BARGEGOL; Seyed Mohsen HOSSEINIAN; Vahid NAJAFI MOGHADDAM GILANI; Mohammad NIKOOKAR; Alireza OROUEI

《结构与土木工程前沿（英文）》 2022年 第16卷 第2期   页码 250-265 doi: 10.1007/s11709-021-0785-x

摘要： In this study, the relationship between space mean speed (SMS), flow rate and density of pedestrians was investigated in different pedestrian facilities, including 1 walkway, 2 sidewalks, 2 signalized crosswalks and 2 mid-block crosswalks. First, statistical analysis was performed to investigate the normality of data and correlation of variables. Regression analysis was then applied to determine the relationship between SMS, flow rate, and density of pedestrians. Finally, two prediction models of density were obtained using genetic programming (GP) and group method of data handling (GMDH) models, and k-fold and holdout cross-validation methods were used to evaluate the models. By the use of regression analysis, the mathematical relationships between variables in all facilities were calculated and plotted, and the best relationships were observed in flow rate-density diagrams. Results also indicated that GP had a higher R2 than GMDH in the prediction of pedestrian density in terms of flow rate and SMS, suggesting that GP was better able to model SMS and pedestrian density. Moreover, the application of k-fold cross-validation method in the models led to better performances compared to the holdout cross-validation method, which shows that the prediction models using k-fold were more reliable. Finally, density relationships in all facilities were obtained in terms of SMS and flow rate.

关键词： pedestrian density     regression analysis     GP model     GMDH model    

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Identifying factors that influence soil heavy metals by using categorical regression analysis: A case

Jun Yang, Jingyun Wang, Pengwei Qiao, Yuanming Zheng, Junxing Yang, Tongbin Chen, Mei Lei, Xiaoming Wan, Xiaoyong Zhou

《环境科学与工程前沿（英文）》 2020年 第14卷 第3期 doi: 10.1007/s11783-019-1216-2

摘要： A method was proposed to identify the main influence factors of soil heavy metals. The influence degree of different environmental factors was ranked. Parent material, soil type, land use and industrial activity were main factors. Interactions between some factors obviously affected soil heavy metal distribution. Identifying the factors that influence the heavy metal contents of soil could reveal the sources of soil heavy metal pollution. In this study, a categorical regression was used to identify the factors that influence soil heavy metals. First, environmental factors were associated with soil heavy metal data, and then, the degree of influence of different factors on the soil heavy metal contents in Beijing was analyzed using a categorical regression. The results showed that the soil parent material, soil type, land use type, and industrial activity were the main influencing factors, which suggested that these four factors were important sources of soil heavy metals in Beijing. In addition, population density had a certain influence on the soil Pb and Zn contents. The distribution of soil As, Cd, Pb, and Zn was markedly influenced by interactions, such as traffic activity and land use type, industrial activity and population density. The spatial distribution of soil heavy metal hotspots corresponded well with the influencing factors, such as industrial activity, population density, and soil parent material. In this study, the main factors affecting soil heavy metals were identified, and the degree of their influence was ranked. A categorical regression represents a suitable method for identifying the factors that influence soil heavy metal contents and could be used to study the genetic process of regional soil heavy metal pollution.

关键词： Soil     Heavy metal     Influencing factor     Categorical regression     Identification method    

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标题 作者 时间 类型 操作

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

期刊论文

Modeling of unconfined compressive strength of soil-RAP blend stabilized with Portland cement using multivariateadaptive regression spline

Ali Reza GHANIZADEH, Morteza RAHROVAN

期刊论文

PyLUR: Efficient software for land use regression modeling the spatial distribution of air pollutants

Xuying Ma, Ian Longley, Jennifer Salmond, Jay Gao

期刊论文

Modeling oblique load carrying capacity of batter pile groups using neural network, random forest regression

Tanvi SINGH, Mahesh PAL, V. K. ARORA

期刊论文

Modeling the methyldiethanolamine-piperazine scrubbing system for CO

Stefania Moioli,Laura A. Pellegrini

期刊论文

Multiple regression models for energy consumption of office buildings in different climates in China

Siyu ZHOU, Neng ZHU

期刊论文

Interaction behavior and load sharing pattern of piled raft using nonlinear regression and LM algorithm-based

期刊论文

Multivariable regression model for Fox depth correction factor

Ravi Kant MITTAL, Sanket RAWAT, Piyush BANSAL

期刊论文

of driver-response relationships: identifying factors using a novel framework integrating quantile regression

期刊论文

Determination of effective stress parameter of unsaturated soils: A Gaussian process regression approach

Pijush Samui, Jagan J

期刊论文

Multiple linear regression, artificial neural network, and fuzzy logic prediction of 28 days compressive

Faezehossadat KHADEMI,Mahmoud AKBARI,Sayed Mohammadmehdi JAMAL,Mehdi NIKOO

期刊论文

Prediction of cutting forces in machining of unidirectional glass fiber reinforced plastics composite

Surinder Kumar GILL, Meenu GUPTA, P. S. SATSANGI

期刊论文

SPT based determination of undrained shear strength: Regression models and machine learning

Walid Khalid MBARAK, Esma Nur CINICIOGLU, Ozer CINICIOGLU

期刊论文

Presentation of regression analysis, GP and GMDH models to predict the pedestrian density in various

Iraj BARGEGOL; Seyed Mohsen HOSSEINIAN; Vahid NAJAFI MOGHADDAM GILANI; Mohammad NIKOOKAR; Alireza OROUEI

期刊论文

Identifying factors that influence soil heavy metals by using categorical regression analysis: A case

Jun Yang, Jingyun Wang, Pengwei Qiao, Yuanming Zheng, Junxing Yang, Tongbin Chen, Mei Lei, Xiaoming Wan, Xiaoyong Zhou

期刊论文