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Prediction of Abidjan Groundwater Quality Using Machine Learning Approaches: An Exploratory Study
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作者 Dion Gueu Edith Kressy 《Intelligent Control and Automation》 2024年第4期215-248,共34页
Continuous groundwater quality monitoring poses significant challenges affecting the environment and public health. Groundwater in Abidjan, specifically from the Continental Terminal (CT), is the primary supply source... Continuous groundwater quality monitoring poses significant challenges affecting the environment and public health. Groundwater in Abidjan, specifically from the Continental Terminal (CT), is the primary supply source. Therefore, ensuring safe drinking water and environmental protection requires a thorough evaluation and surveillance of this resource. Our present research evaluates the quality of the CT groundwater in Abidjan using the water quality index (WQI) based on the analytical hierarchy process (AHP). This study also explores the application of machine learning predictions as a time-efficient and cost-effective approach for groundwater resource management. Therefore, three Machine Learning regression algorithms (Ridge, Lasso, and Gradient Boosting (GB)) were executed and compared. The AHP-based WQI results classified 98.98% of samples as “good” water quality, while 0.68% and 0.34% of samples were respectively categorized as “excellent” and “poor” water. Afterward, the prediction performance evaluation highlighted that the GB outperformed the other models with the highest accuracy and consistency (MSE = 0.097, RMSE = 0.300, r = 0.766, rs = 0.757, and τ = 0.804). In contrast, the Lasso model recorded the lowest prediction accuracy, with an MSE of 148.921, an RMSE of 6.828, and consistency parameters of r = 0.397, rs = 0.079, and τ = 0.082. Gradient Boosting regression effectively learns nonlinear events and interactions by iteratively fitting new models to errors of previous models, enabling a more realistic groundwater quality prediction. This study provides a novel perspective for improving groundwater quality management in Abidjan, promoting real-time tracking and risk mitigations. 展开更多
关键词 GROUNDWATER AHP Weight-Based WQI Machine Learning prediction Regression Models
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A Distributed Framework for Large-scale Protein-protein Interaction Data Analysis and Prediction Using MapReduce 被引量:3
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作者 Lun Hu Shicheng Yang +3 位作者 Xin Luo Huaqiang Yuan Khaled Sedraoui MengChu Zhou 《IEEE/CAA Journal of Automatica Sinica》 SCIE EI CSCD 2022年第1期160-172,共13页
Protein-protein interactions are of great significance for human to understand the functional mechanisms of proteins.With the rapid development of high-throughput genomic technologies,massive protein-protein interacti... Protein-protein interactions are of great significance for human to understand the functional mechanisms of proteins.With the rapid development of high-throughput genomic technologies,massive protein-protein interaction(PPI)data have been generated,making it very difficult to analyze them efficiently.To address this problem,this paper presents a distributed framework by reimplementing one of state-of-the-art algorithms,i.e.,CoFex,using MapReduce.To do so,an in-depth analysis of its limitations is conducted from the perspectives of efficiency and memory consumption when applying it for large-scale PPI data analysis and prediction.Respective solutions are then devised to overcome these limitations.In particular,we adopt a novel tree-based data structure to reduce the heavy memory consumption caused by the huge sequence information of proteins.After that,its procedure is modified by following the MapReduce framework to take the prediction task distributively.A series of extensive experiments have been conducted to evaluate the performance of our framework in terms of both efficiency and accuracy.Experimental results well demonstrate that the proposed framework can considerably improve its computational efficiency by more than two orders of magnitude while retaining the same high accuracy. 展开更多
关键词 Distributed computing large-scale prediction machine learning MAPREDUCE protein-protein interaction(PPI)
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Utilizing partial least square and support vector machine for TBM penetration rate prediction in hard rock conditions 被引量:11
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作者 高栗 李夕兵 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第1期290-295,共6页
Rate of penetration(ROP) of a tunnel boring machine(TBM) in a rock environment is generally a key parameter for the successful accomplishment of a tunneling project. The objectives of this work are to compare the accu... Rate of penetration(ROP) of a tunnel boring machine(TBM) in a rock environment is generally a key parameter for the successful accomplishment of a tunneling project. The objectives of this work are to compare the accuracy of prediction models employing partial least squares(PLS) regression and support vector machine(SVM) regression technique for modeling the penetration rate of TBM. To develop the proposed models, the database that is composed of intact rock properties including uniaxial compressive strength(UCS), Brazilian tensile strength(BTS), and peak slope index(PSI), and also rock mass properties including distance between planes of weakness(DPW) and the alpha angle(α) are input as dependent variables and the measured ROP is chosen as an independent variable. Two hundred sets of data are collected from Queens Water Tunnel and Karaj-Tehran water transfer tunnel TBM project. The accuracy of the prediction models is measured by the coefficient of determination(R2) and root mean squares error(RMSE) between predicted and observed yield employing 10-fold cross-validation schemes. The R2 and RMSE of prediction are 0.8183 and 0.1807 for SVMR method, and 0.9999 and 0.0011 for PLS method, respectively. Comparison between the values of statistical parameters reveals the superiority of the PLSR model over SVMR one. 展开更多
关键词 tunnel boring machine(TBM) performance prediction rate of penetration(ROP) support vector machine(SVM) partial least squares(PLS)
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Time series prediction of mining subsidence based on a SVM 被引量:9
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作者 Li Peixian Tan Zhixiang +1 位作者 Yan Lili Deng Kazhong 《Mining Science and Technology》 EI CAS 2011年第4期557-562,共6页
In order to study dynamic laws of surface movements over coal mines due to mining activities,a dynamic prediction model of surface movements was established,based on the theory of support vector machines(SVM) and time... In order to study dynamic laws of surface movements over coal mines due to mining activities,a dynamic prediction model of surface movements was established,based on the theory of support vector machines(SVM) and times-series analysis.An engineering application was used to verify the correctness of the model.Measurements from observation stations were analyzed and processed to obtain equal-time interval surface movement data and subjected to tests of stationary,zero means and normality.Then the data were used to train the SVM model.A time series model was established to predict mining subsidence by rational choices of embedding dimensions and SVM parameters.MAPE and WIA were used as indicators to evaluate the accuracy of the model and for generalization performance.In the end,the model was used to predict future surface movements.Data from observation stations in Huaibei coal mining area were used as an example.The results show that the maximum absolute error of subsidence is 9 mm,the maximum relative error 1.5%,the maximum absolute error of displacement 7 mm and the maximum relative error 1.8%.The accuracy and reliability of the model meet the requirements of on-site engineering.The results of the study provide a new approach to investigate the dynamics of surface movements. 展开更多
关键词 Support vector machine Mining subsidence Time series Dynamic prediction
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Improved Quality Prediction Model for Multistage Machining Process Based on Geometric Constraint Equation 被引量:5
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作者 ZHU Limin HE Gaiyun SONG Zhanjie 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2016年第2期430-438,共9页
Product variation reduction is critical to improve process efficiency and product quality, especially for multistage machining process(MMP). However, due to the variation accumulation and propagation, it becomes qui... Product variation reduction is critical to improve process efficiency and product quality, especially for multistage machining process(MMP). However, due to the variation accumulation and propagation, it becomes quite difficult to predict and reduce product variation for MMP. While the method of statistical process control can be used to control product quality, it is used mainly to monitor the process change rather than to analyze the cause of product variation. In this paper, based on a differential description of the contact kinematics of locators and part surfaces, and the geometric constraints equation defined by the locating scheme, an improved analytical variation propagation model for MMP is presented. In which the influence of both locator position and machining error on part quality is considered while, in traditional model, it usually focuses on datum error and fixture error. Coordinate transformation theory is used to reflect the generation and transmission laws of error in the establishment of the model. The concept of deviation matrix is heavily applied to establish an explicit mapping between the geometric deviation of part and the process error sources. In each machining stage, the part deviation is formulized as three separated components corresponding to three different kinds of error sources, which can be further applied to fault identification and design optimization for complicated machining process. An example part for MMP is given out to validate the effectiveness of the methodology. The experiment results show that the model prediction and the actual measurement match well. This paper provides a method to predict part deviation under the influence of fixture error, datum error and machining error, and it enriches the way of quality prediction for MMP. 展开更多
关键词 quality prediction variation reduction geometric constraint equation deviation matrix multistage machining process
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Microstructural image based convolutional neural networks for efficient prediction of full-field stress maps in short fiber polymer composites
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作者 S.Gupta T.Mukhopadhyay V.Kushvaha 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2023年第6期58-82,共25页
The increased demand for superior materials has highlighted the need of investigating the mechanical properties of composites to achieve enhanced constitutive relationships.Fiber-reinforced polymer composites have eme... The increased demand for superior materials has highlighted the need of investigating the mechanical properties of composites to achieve enhanced constitutive relationships.Fiber-reinforced polymer composites have emerged as an integral part of materials development with tailored mechanical properties.However,the complexity and heterogeneity of such composites make it considerably more challenging to have precise quantification of properties and attain an optimal design of structures through experimental and computational approaches.In order to avoid the complex,cumbersome,and labor-intensive experimental and numerical modeling approaches,a machine learning(ML)model is proposed here such that it takes the microstructural image as input with a different range of Young’s modulus of carbon fibers and neat epoxy,and obtains output as visualization of the stress component S11(principal stress in the x-direction).For obtaining the training data of the ML model,a short carbon fiberfilled specimen under quasi-static tension is modeled based on 2D Representative Area Element(RAE)using finite element analysis.The composite is inclusive of short carbon fibers with an aspect ratio of 7.5that are infilled in the epoxy systems at various random orientations and positions generated using the Simple Sequential Inhibition(SSI)process.The study reveals that the pix2pix deep learning Convolutional Neural Network(CNN)model is robust enough to predict the stress fields in the composite for a given arrangement of short fibers filled in epoxy over the specified range of Young’s modulus with high accuracy.The CNN model achieves a correlation score of about 0.999 and L2 norm of less than 0.005 for a majority of the samples in the design spectrum,indicating excellent prediction capability.In this paper,we have focused on the stage-wise chronological development of the CNN model with optimized performance for predicting the full-field stress maps of the fiber-reinforced composite specimens.The development of such a robust and efficient algorithm would significantly reduce the amount of time and cost required to study and design new composite materials through the elimination of numerical inputs by direct microstructural images. 展开更多
关键词 Micromechanics of fiber-reinforced composites Machine learning assisted stress prediction Microstructural image-based machine learning CNN based stress analysis
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A Novel Hidden Danger Prediction Method in CloudBased Intelligent Industrial Production Management Using Timeliness Managing Extreme Learning Machine
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作者 Xiong Luo Xiaona Yang +3 位作者 Weiping Wang Xiaohui Chang Xinyan Wang Zhigang Zhao 《China Communications》 SCIE CSCD 2016年第7期74-82,共9页
To prevent possible accidents,the study of data-driven analytics to predict hidden dangers in cloud service-based intelligent industrial production management has been the subject of increasing interest recently.A mac... To prevent possible accidents,the study of data-driven analytics to predict hidden dangers in cloud service-based intelligent industrial production management has been the subject of increasing interest recently.A machine learning algorithm that uses timeliness managing extreme learning machine is utilized in this article to achieve the above prediction.Compared with traditional learning algorithms,extreme learning machine(ELM) exhibits high performance because of its unique feature of a high generalization capability at a fast learning speed.Timeliness managing ELM is proposed by incorporating timeliness management scheme into ELM.When using the timeliness managing ELM scheme to predict hidden dangers,newly incremental data could be added prior to the historical data to maximize the contribution of the newly incremental training data,because the incremental data may be able to contribute reasonable weights to represent the current production situation according to practical analysis of accidents in some industrial productions.Experimental results from a coal mine show that the use of timeliness managing ELM can improve the prediction accuracy of hidden dangers with better stability compared with other similar machine learning methods. 展开更多
关键词 prediction incremental learning extreme learning machine cloud service
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Computational Machine Learning Representation for the Flexoelectricity Effect in Truncated Pyramid Structures 被引量:10
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作者 Khader M.Hamdia Hamid Ghasemi +2 位作者 Xiaoying Zhuang Naif Alajlan Timon Rabczuk 《Computers, Materials & Continua》 SCIE EI 2019年第4期79-87,共9页
In this study,machine learning representation is introduced to evaluate the flexoelectricity effect in truncated pyramid nanostructure under compression.A Non-Uniform Rational B-spline(NURBS)based IGA formulation is e... In this study,machine learning representation is introduced to evaluate the flexoelectricity effect in truncated pyramid nanostructure under compression.A Non-Uniform Rational B-spline(NURBS)based IGA formulation is employed to model the flexoelectricity.We investigate 2D system with an isotropic linear elastic material under plane strain conditions discretized by 45×30 grid of B-spline elements.Six input parameters are selected to construct a deep neural network(DNN)model.They are the Young's modulus,two dielectric permittivity constants,the longitudinal and transversal flexoelectric coefficients and the order of the shape function.The outputs of interest are the strain in the stress direction and the electric potential due flexoelectricity.The dataset are generated from the forward analysis of the flexoelectric model.80%of the dataset is used for training purpose while the remaining is used for validation by checking the mean squared error.In addition to the input and output layers,the developed DNN model is composed of four hidden layers.The results showed high predictions capabilities of the proposed method with much lower computational time in comparison to the numerical model. 展开更多
关键词 FLEXOELECTRICITY Isogeometric analysis Machine learning prediction deep neural networks
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Nonlinear model predictive control based on support vector machine and genetic algorithm 被引量:5
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作者 冯凯 卢建刚 陈金水 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2015年第12期2048-2052,共5页
This paper presents a nonlinear model predictive control(NMPC) approach based on support vector machine(SVM) and genetic algorithm(GA) for multiple-input multiple-output(MIMO) nonlinear systems.Individual SVM is used ... This paper presents a nonlinear model predictive control(NMPC) approach based on support vector machine(SVM) and genetic algorithm(GA) for multiple-input multiple-output(MIMO) nonlinear systems.Individual SVM is used to approximate each output of the controlled plant Then the model is used in MPC control scheme to predict the outputs of the controlled plant.The optimal control sequence is calculated using GA with elite preserve strategy.Simulation results of a typical MIMO nonlinear system show that this method has a good ability of set points tracking and disturbance rejection. 展开更多
关键词 Support vector machine Genetic algorithm Nonlinear model predictive control Neural network Modeling
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Employment of predictive search algorithm in digital image correlation
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作者 马志峰 王昊 韩福海 《Journal of Beijing Institute of Technology》 EI CAS 2014年第2期254-259,共6页
A predictive search algorithm to estimate the size and direction of displacement vectors was presented.The algorithm decreased the time of calculating the displacement of each pixel.In addition,the updating reference ... A predictive search algorithm to estimate the size and direction of displacement vectors was presented.The algorithm decreased the time of calculating the displacement of each pixel.In addition,the updating reference image scheme was used to update the reference image and to decrease the computation time when the displacement was larger than a certain number.In this way,the search range and computational complexity were cut down,and less EMS memory was occupied.The capability of proposed search algorithm was then verified by the results of both computer simulation and experiments.The results showed that the algorithm could improve the efficiency of correlation method and satisfy the accuracy requirement for practical displacement measuring. 展开更多
关键词 machine vision predictive search algorithm digital image correlation sub-pixel displacement measurement
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Prediction of maximum upward displacement of shield tunnel linings during construction using particle swarm optimization-random forest algorithm
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作者 Xiaowei YE Xiaolong ZHANG +2 位作者 Yanbo CHEN Yujun WEI Yang DING 《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 SCIE EI CAS CSCD 2024年第1期1-17,共17页
During construction,the shield linings of tunnels often face the problem of local or overall upward movement after leaving the shield tail in soft soil areas or during some large diameter shield projects.Differential ... During construction,the shield linings of tunnels often face the problem of local or overall upward movement after leaving the shield tail in soft soil areas or during some large diameter shield projects.Differential floating will increase the initial stress on the segments and bolts which is harmful to the service performance of the tunnel.In this study we used a random forest(RF)algorithm combined particle swarm optimization(PSO)and 5-fold cross-validation(5-fold CV)to predict the maximum upward displacement of tunnel linings induced by shield tunnel excavation.The mechanism and factors causing upward movement of the tunnel lining are comprehensively summarized.Twelve input variables were selected according to results from analysis of influencing factors.The prediction performance of two models,PSO-RF and RF(default)were compared.The Gini value was obtained to represent the relative importance of the influencing factors to the upward displacement of linings.The PSO-RF model successfully predicted the maximum upward displacement of the tunnel linings with a low error(mean absolute error(MAE)=4.04 mm,root mean square error(RMSE)=5.67 mm)and high correlation(R^(2)=0.915).The thrust and depth of the tunnel were the most important factors in the prediction model influencing the upward displacement of the tunnel linings. 展开更多
关键词 Random forest(RF) Particle swarm optimization(PSO) Upward displacement of lining Machine learning prediction Shieldtunneling construction
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Acknowledgments
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《The Journal of Biomedical Research》 CAS CSCD 2018年第1期I0007-I0007,共1页
Epilepsy is the most common neurological disorder of the brain that affects people worldwide at any age from newborn to adult. It is characterized by recurrent seizures, which are brief episodes of signs or symptoms d... Epilepsy is the most common neurological disorder of the brain that affects people worldwide at any age from newborn to adult. It is characterized by recurrent seizures, which are brief episodes of signs or symptoms due to abnormal excessive or synchronous neuronal activity in the brain. The electroencephalogram, or EEG, is a physiological method to measure and record the electrical 展开更多
关键词 EEG The Journal of Biomedical Research plans to publish a special issue on Advances in EEG Signal Processing and Machine Learning for Epileptic Seizure Detection and prediction
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Electrochemical machining gap prediction with multi-physics coupling model based on two-phase turbulence flow 被引量:3
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作者 Yuanlong CHEN Xiaochao ZHOU +1 位作者 Peixuan CHEN Ziquan WANG 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2020年第3期1057-1063,共7页
Considering the influence of hydrogen gas generated during electrochemical machining on the conductivity of electrolyte, a two-phase turbulent flow model is presented to describe the gas bubbles distribution.The k-e t... Considering the influence of hydrogen gas generated during electrochemical machining on the conductivity of electrolyte, a two-phase turbulent flow model is presented to describe the gas bubbles distribution.The k-e turbulent model is used to describe the electrolyte flow field.The Euler–Euler model based on viscous drag and pressure force is used to calculate the twodimensional distribution of gas volume fraction.A multi-physics coupling model of electric field,two-phase flow field and temperature field is established and solved by weak coupling iteration method.The numerical simulation results of gas volume fraction, temperature and conductivity in equilibrium state are discussed.The distributions of machining gap at different time are analyzed.The predicted results of the machining gap are consistent with the experimental results, and the maximum deviation between them is less than 50 lm. 展开更多
关键词 Electrochemical machining EQUILIBRIUM Machining gap prediction Multi-physics coupling Two-phase turbulent flow
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Prediction of effluent concentration in a wastewater treatment plant using machine learning models 被引量:7
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作者 Hong Guo Kwanho Jeong +5 位作者 Jiyeon Lim Jeongwon Jo Young Mo Kim Jong-pyo Park Joon Ha Kim Kyung Hwa Cho 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2015年第6期90-101,共12页
Of growing amount of food waste, the integrated food waste and waste water treatment was regarded as one of the efficient modeling method. However, the load of food waste to the conventional waste treatment process mi... Of growing amount of food waste, the integrated food waste and waste water treatment was regarded as one of the efficient modeling method. However, the load of food waste to the conventional waste treatment process might lead to the high concentration of total nitrogen(T-N) impact on the effluent water quality. The objective of this study is to establish two machine learning models-artificial neural networks(ANNs) and support vector machines(SVMs), in order to predict 1-day interval T-N concentration of effluent from a wastewater treatment plant in Ulsan, Korea. Daily water quality data and meteorological data were used and the performance of both models was evaluated in terms of the coefficient of determination(R^2), Nash-Sutcliff efficiency(NSE), relative efficiency criteria(d rel). Additionally, Latin-Hypercube one-factor-at-a-time(LH-OAT) and a pattern search algorithm were applied to sensitivity analysis and model parameter optimization, respectively. Results showed that both models could be effectively applied to the 1-day interval prediction of T-N concentration of effluent. SVM model showed a higher prediction accuracy in the training stage and similar result in the validation stage.However, the sensitivity analysis demonstrated that the ANN model was a superior model for 1-day interval T-N concentration prediction in terms of the cause-and-effect relationship between T-N concentration and modeling input values to integrated food waste and waste water treatment. This study suggested the efficient and robust nonlinear time-series modeling method for an early prediction of the water quality of integrated food waste and waste water treatment process. 展开更多
关键词 Artificial neural network Support vector machine Effluent concentration prediction accuracy Sensitivity analysis
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Realtime prediction of hard rock TBM advance rate using temporal convolutional network(TCN)with tunnel construction big data 被引量:1
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作者 Zaobao LIU Yongchen WANG +2 位作者 Long LI Xingli FANG Junze WANG 《Frontiers of Structural and Civil Engineering》 SCIE EI CSCD 2022年第4期401-413,共13页
Real-time dynamic adjustment of the tunnel bore machine(TBM)advance rate according to the rockmachine interaction parameters is of great significance to the adaptability of TBM and its efficiency in construction.This ... Real-time dynamic adjustment of the tunnel bore machine(TBM)advance rate according to the rockmachine interaction parameters is of great significance to the adaptability of TBM and its efficiency in construction.This paper proposes a real-time predictive model of TBM advance rate using the temporal convolutional network(TCN),based on TBM construction big data.The prediction model was built using an experimental database,containing 235 data sets,established from the construction data from the Jilin Water-Diversion Tunnel Project in China.The TBM operating parameters,including total thrust,cutterhead rotation,cutterhead torque and penetration rate,are selected as the input parameters of the model.The TCN model is found outperforming the recurrent neural network(RNN)and long short-term memory(LSTM)model in predicting the TBM advance rate with much smaller values of mean absolute percentage error than the latter two.The penetration rate and cutterhead torque of the current moment have significant influence on the TBM advance rate of the next moment.On the contrary,the influence of the cutterhead rotation and total thrust is moderate.The work provides a new concept of real-time prediction of the TBM performance for highly efficient tunnel construction. 展开更多
关键词 hard rock tunnel tunnel bore machine advance rate prediction temporal convolutional networks soft computing construction big data
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Transparent open-box learning network and artificial neural network predictions of bubble-point pressure compared
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作者 David A.Wood Abouzar Choubineh 《Petroleum》 CSCD 2020年第4期375-384,共10页
The transparent open box(TOB)learning network algorithm offers an alternative approach to the lack of transparency provided by most machine-learning algorithms.It provides the exact calculations and relationships amon... The transparent open box(TOB)learning network algorithm offers an alternative approach to the lack of transparency provided by most machine-learning algorithms.It provides the exact calculations and relationships among the underlying input variables of the datasets to which it is applied.It also has the capability to achieve credible and auditable levels of prediction accuracy to complex,non-linear datasets,typical of those encountered in the oil and gas sector,highlighting the potential for underfitting and overfitting.The algorithm is applied here to predict bubble-point pressure from a published PVT dataset of 166 data records involving four easy-tomeasure variables(reservoir temperature,gas-oil ratio,oil gravity,gas density relative to air)with uneven,and in parts,sparse data coverage.The TOB network demonstrates high-prediction accuracy for this complex system,although it predictions applied to the full dataset are outperformed by an artificial neural network(ANN).However,the performance of the TOB algorithm reveals the risk of overfitting in the sparse areas of the dataset and achieves a prediction performance that matches the ANN algorithm where the underlying data population is adequate.The high levels of transparency and its inhibitions to overfitting enable the TOB learning network to provide complementary information about the underlying dataset to that provided by traditional machine learning algorithms.This makes them suitable for application in parallel with neural-network algorithms,to overcome their black-box tendencies,and for benchmarking the prediction performance of other machine learning algorithms. 展开更多
关键词 Learning network transparency Learning network performance compared prediction of oil bubble point pressure Over fitting data sets for prediction Auditing machine learning predictions TOB complements ANN
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AI for organic and polymer synthesis
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作者 Xin Hong Qi Yang +18 位作者 Kuangbiao Liao Jianfeng Pei Mao Chen Fanyang Mo Hua Lu Wen-Bin Zhang Haisen Zhou Jiaxiao Chen Lebin Su Shuo-Qing Zhang Siyuan Liu Xu Huang Yi-Zhou Sun Yuxiang Wang Zexi Zhang Zhunzhun Yu Sanzhong Luo Xue-Feng Fu Shu-Li You 《Science China Chemistry》 SCIE EI CAS CSCD 2024年第8期2461-2496,共36页
Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic ... Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of classic problems in synthetic chemistry. These exciting advancements include the prediction of molecular property, multi-step retrosynthetic pathway planning, elucidation of the structure-performance relationship of single-step transformation, establishment of the quantitative linkage between polymer structures and their functions, design and optimization of polymerization process, prediction of the structure and sequence of biological macromolecules, as well as automated and intelligent synthesis platforms. Chemists can now explore synthetic chemistry with unprecedented precision and efficiency, creating novel reactions, catalysts, and polymer materials under the datadriven paradigm. Despite these thrilling developments, the field of artificial intelligence(AI) synthetic chemistry is still in its infancy, facing challenges and limitations in terms of data openness, model interpretability, as well as software and hardware support. This review aims to provide an overview of the current progress, key challenges, and future development suggestions in the interdisciplinary field between AI and synthetic chemistry. It is hoped that this overview will offer readers a comprehensive understanding of this emerging field, inspiring and promoting further scientific research and development. 展开更多
关键词 organic synthesis polymer synthesis machine learning prediction chemical database automated synthesis
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