Combination Computing of Support Vector Machine, Support Vector Regression and Molecular Docking for Potential Cytochrome P450 1A2 Inhibitors

The computational approaches of support vector machine （SVM）, support vector regression （SVR） and molecular docking were widely utilized for the computation of active compounds. In this work, to improve the accuracy and reliability of prediction, the strategy of combining the above three computational approaches was applied to predict potential cytochrome P450 1A2 （CYP1A2） inhibitors. The accuracy of the optimal SVM qualitative model was 99.432%, 97.727%, and 91.667% for training set, internal test set and external test set, respectively, showing this model had high discrimination ability. The R2 and mean square error for the optimal SVR quantitative model were 0.763, 0.013 for training set, and 0.753, 0.056 for test set respectively, indicating that this SVR model has high predictive ability for the biolog-ical activities of compounds. According to the results of the SVM and SVR models, some types of descriptors were identi ed to be essential to bioactivity prediction of compounds, including the connectivity indices, constitutional descriptors and functional group counts. Moreover, molecular docking studies were used to reveal the binding poses and binding a n-ity of potential inhibitors interacting with CYP1A2. Wherein, the amino acids of THR124 and ASP320 could form key hydrogen bond interactions with active compounds. And the amino acids of ALA317 and GLY316 could form strong hydrophobic bond interactions with active compounds. The models obtained above were applied to discover potential CYP1A2 inhibitors from natural products, which could predict the CYPs-mediated drug-drug inter-actions and provide useful guidance and reference for rational drug combination therapy. A set of 20 potential CYP1A2 inhibitors were obtained. Part of the results was consistent with references, which further indicates the accuracy of these models and the reliability of this combinatorial computation strategy.

Small-time scale network traffic prediction based on a local support vector machine regression model

In this paper we apply the nonlinear time series analysis method to small-time scale traffic measurement data. The prediction-based method is used to determine the embedding dimension of the traffic data. Based on the reconstructed phase space, the local support vector machine prediction method is used to predict the traffic measurement data, and the BIC-based neighbouring point selection method is used to choose the number of the nearest neighbouring points for the local support vector machine regression model. The experimental results show that the local support vector machine prediction method whose neighbouring points are optimized can effectively predict the small-time scale traffic measurement data and can reproduce the statistical features of real traffic measurements.

Prediction of protein binding sites using physical and chemical descriptors and the support vector machine regression method

In this paper a new continuous variable called core-ratio is defined to describe the probability for a residue to be in a binding site, thereby replacing the previous binary description of the interface residue using 0 and 1. So we can use the support vector machine regression method to fit the core-ratio value and predict the protein binding sites. We also design a new group of physical and chemical descriptors to characterize the binding sites. The new descriptors are more effective, with an averaging procedure used. Our test shows that much better prediction results can be obtained by the support vector regression （SVR） method than by the support vector classification method.

A soft-sensing model on hydraulic excavator's backhoe vibratory excavating resistance based on fuzzy support vector machine

In order to measure the backhoe vibratory excavating resistance of a hydraulic excavator fast and precisely,the influences of vibratory excavating depth,angle,vibratory frequency,amplitude,bucket inserting velocity and soil type on the vibratory excavating resistance were analyzed.Simulation analysis was carded out to establish the bucket inserting velocity,amplitude and vibratory frequency considered as secondary variables and excavating resistance as primary variable.A fttzzy membership function was introduced to improve the anti-noise capacity of support vector machine,which is a soft-sensing model on the hydraulic excavator＇s backhoe vibratory excavating resistance based on fuzzy support vector machine.The simulation result reveals that its maximum relative training and testing error are nearly 0.68% and-0.47%,respectively.It is concluded that the model has quite high modeling precision and generalization capacity,and it can measure the vibratory excavating resistance accurately,reliably and fast in an indirect way.

Determination of reservoir induced earthquake using support vector machine and gaussian process regression

The prediction of magnitude （M） of reservoir induced earthquake is an important task in earthquake engineering. In this article, we employ a Support Vector Machine （SVM） and Gaussian Process Regression （GPR） for prediction of reservoir induced earthquake M based on reservoir parameters. Comprehensive parameter （E） and maximum reservoir depth] （H） are considered as inputs to the SVM and GPR. We give an equation for determination oil reservoir induced earthquake M. The developed SVM and GPR have been compared with] the Artificial Neural Network （ANN） method. The results show that the developed SVM and] GPR are efficient tools for prediction of reservoir induced earthquake M. /

Support Vector Machines for Regression: A Succinct Review of Large-Scale and Linear Programming Formulations

Support Vector-based learning methods are an important part of Computational Intelligence techniques. Recent efforts have been dealing with the problem of learning from very large datasets. This paper reviews the most commonly used formulations of support vector machines for regression (SVRs) aiming to emphasize its usability on large-scale applications. We review the general concept of support vector machines (SVMs), address the state-of-the-art on training methods SVMs, and explain the fundamental principle of SVRs. The most common learning methods for SVRs are introduced and linear programming-based SVR formulations are explained emphasizing its suitability for large-scale learning. Finally, this paper also discusses some open problems and current trends.

Comparison of School Building Construction Costs Estimation Methods Using Regression Analysis, Neural Network, and Support Vector Machine

Accurate cost estimation at the early stage of a construction project is key factor in a project’s success. But it is difficult to quickly and accurately estimate construction costs at the planning stage, when drawings, documentation and the like are still incomplete. As such, various techniques have been applied to accurately estimate construction costs at an early stage, when project information is limited. While the various techniques have their pros and cons, there has been little effort made to determine the best technique in terms of cost estimating performance. The objective of this research is to compare the accuracy of three estimating techniques (regression analysis (RA), neural network (NN), and support vector machine techniques (SVM)) by performing estimations of construction costs. By comparing the accuracy of these techniques using historical cost data, it was found that NN model showed more accurate estimation results than the RA and SVM models. Consequently, it is determined that NN model is most suitable for estimating the cost of school building projects.

Improved Twin Support Vector Machine Algorithm and Applications in Classification Problems

The distribution of data has a significant impact on the results of classification.When the distribution of one class is insignificant compared to the distribution of another class,data imbalance occurs.This will result in rising outlier values and noise.Therefore,the speed and performance of classification could be greatly affected.Given the above problems,this paper starts with the motivation and mathematical representing of classification,puts forward a new classification method based on the relationship between different classification formulations.Combined with the vector characteristics of the actual problem and the choice of matrix characteristics,we firstly analyze the orderly regression to introduce slack variables to solve the constraint problem of the lone point.Then we introduce the fuzzy factors to solve the problem of the gap between the isolated points on the basis of the support vector machine.We introduce the cost control to solve the problem of sample skew.Finally,based on the bi-boundary support vector machine,a twostep weight setting twin classifier is constructed.This can help to identify multitasks with feature-selected patterns without the need for additional optimizers,which solves the problem of large-scale classification that can’t deal effectively with the very low category distribution gap.

Application of Least Squares Support Vector Machine for Regression to Reliability Analysis

In order to deal with the issue of huge computational cost very well in direct numerical simulation, the traditional response surface method (RSM) as a classical regression algorithm is used to approximate a functional relationship between the state variable and basic variables in reliability design. The algorithm has treated successfully some problems of implicit performance function in reliability analysis. However, its theoretical basis of empirical risk minimization narrows its range of applications for...

Simulation of reservoir outflows using regression tree and support vector machine

Water stored in reservoirs has a lot of crucial function,including generating hydropower,supporting water supply,and relieving lasting droughts.During floods,water deliveries from reservoirs must be acceptable,so as to guarantee that the gross volume of water is at a safe level and any release from reservoirs will not trigger flooding downstream.This study aims to develop a well-versed assessment method for managing reservoirs and pre-releasing water outflows by using the machine learning technology.As a new and exciting AI area,this technology is regarded as the most valuable,time-saving,supervised and cost-effective approach.In this study,two data-driven forecasting models,i.e.,Regression Tree(RT)and Support Vector Machine(SVM),were employed for approximately 30 years’hydrological records,so as to simulate reservoir outflows.The SVM and RT models were applied to the data,accurately predicting the fluctuations in the water outflows of a Bhakra reservoir.Different input combinations were used to determine the most effective release.For cross-validation,the number of folds varied.It is found that quadratic SVM for 10 folds with seven different parameters would give the minimum RMSE,maximum R2,and minimum MAE;therefore,it can be considered as the best model for the dataset used in this study.

Path Loss Modeling: A Machine Learning Based Approach Using Support Vector Regression and Radial Basis Function Models

Path loss prediction models are vital for accurate signal propagation in wireless channels. Empirical and deterministic models used in path loss predictions have not produced optimal results. In this paper, we introduced machine learning algorithms to path loss predictions because it offers a flexible network architecture and extensive data can be used. We introduced support vector regression (SVR) and radial basis function (RBF) models to path loss predictions in the investigated environments. The SVR model was able to process several input parameters without introducing complexity to the network architecture. The RBF on its part provides a good function approximation. Hyperparameter tuning of the machine learning models was carried out in order to achieve optimal results. The performances of the SVR and RBF models were compared and result validated using the root-mean squared error (RMSE). The two machine learning algorithms were also compared with the Cost-231, SUI, Egli, Freespace, Cost-231 W-I models. The analytical models overpredicted path loss. Overall, the machine learning models predicted path loss with greater accuracy than the empirical models. The SVR model performed best across all the indices with RMSE values of 1.378 dB, 1.4523 dB, 2.1568 dB in rural, suburban and urban settings respectively and should therefore be adopted for signal propagation in the investigated environments and beyond.

The seam offset identification based on support vector regression machines

The principle of the support vector regression machine（SVR） is first analysed. Then the new data-dependent kernel function is constructed from information geometry perspective. The current waveforms change regularly in accordance with the different horizontal offset when the rotational frequency of the high speed rotational arc sensor is in the range from 15 Hz to 30 Hz. The welding current data is pretreated by wavelet filtering, mean filtering and normalization treatment. The SVR model is constructed by making use of the evolvement laws, the decision function can be achieved by training the SVR and the seam offset can be identified. The experimental results show that the precision of the offset identification can be greatly improved by modifying the SVR and applying mean filteringfrom the longitudinal direction.

Application of Support Vector Machine to Predict 5-year Survival Status of Patients with Nasopharyngeal Carcinoma after Treatment

Objective： Support Vector Machine （SVM） is a machine-learning method, based on the principle of structural risk minimization, which performs well when applied to data outside the training set. In this paper, SVM was applied to predict 5-year survival status of patients with nasopharyngeal carcinoma （NPC） after treatment, we expect to find a new way for prognosis studies in cancer so as to assist right clinical decision for individual patient. Methods： Two modelling methods were used in the study; SVM network and a standard parametric logistic regression were used to model 5-year survival status. And the two methods were compared on a prospective set of patients not used in model construction via receiver operating characteristic （ROC） curve analysis. Results： The SVM1, trained with the 25 original input variables without screening, yielded a ROC area of 0.868, at sensitivity to mortality of 79.2% and the specificity of 94.5%. Similarly, the SVM2, trained with 9 input variables which were obtained by optimal input variable selection from the 25 original variables by logistic regression screening, yielded a ROC area of 0.874, at a sensitivity to mortality of 79.2% and the specificity of 95.6%, while the logistic regression yielded a ROC area of 0.751 at a sensitivity to mortality of 66.7% and gave a specificity of 83.5%. Conclusion： SVM found a strong pattern in the database predictive of 5-year survival status. The logistic regression produces somewhat similar, but better, results. These results show that the SVM models have the potential to predict individual patient＇s 5-year survival status after treatment, and to assist the clinicians for making a good clinical decision.

Endpoint Prediction of EAF Based on Multiple Support Vector Machines

The endpoint parameters are very important to the process of EAF steel-making, but their on-line measurement is difficult. The soft sensor technology is widely used for the prediction of endpoint parameters. Based on the analysis of the smelting process of EAF and the advantages of support vector machines, a soft sensor model for predicting the endpoint parameters was built using multiple support vector machines （MSVM）. In this model, the input space was divided by subtractive clustering and a sub-model based on LS-SVM was built in each sub-space. To decrease the correlation among the sub-models and to improve the accuracy and robustness of the model, the sub- models were combined by Principal Components Regression. The accuracy of the soft sensor model is perfectly improved. The simulation result demonstrates the practicability and efficiency of the MSVM model for the endpoint prediction of EAF.

A Multiple Model Approach to Modeling Based on Fuzzy Support Vector Machines

A new multiple models(MM) approach was proposed to model complex industrial process by using Fuzzy Support Vector Machines(F -SVMs). By applying the proposed approach to a pH neutralization titration experiment, F -SVMs MM not only provides satisfactory approximation and generalization property, but also achieves superior performance to USOCPN multiple modeling method and single modeling method based on standard SVMs.

Application of support vector machine in the prediction of mechanical property of steel materials

The investigation of the influences of important parameters including steel chemical composition and hot rolling parameters on the mechanical properties of steel is a key for the systems that are used to predict mechanical properties. To improve the prediction accuracy, support vector machine was used to predict the mechanical properties of hot-rolled plain carbon steel Q235B. Support vector machine is a novel machine learning method, which is a powerful tool used to solve the problem characterized by small sample, nonlinearity, and high dimension with a good generalization performance. On the basis of the data collected from the supervisor of hotrolling process, the support vector regression algorithm was used to build prediction models, and the off-line simulation indicates that predicted and measured results are in good agreement.

Support vector machine regression(SVR)-based nonlinear modeling of radiometric transforming relation for the coarse-resolution data-referenced relative radiometric normalization(RRN)

Radiometric normalization,as an essential step for multi-source and multi-temporal data processing,has received critical attention.Relative Radiometric Normalization(RRN)method has been primarily used for eliminating the radiometric inconsistency.The radiometric trans-forming relation between the subject image and the reference image is an essential aspect of RRN.Aimed at accurate radiometric transforming relation modeling,the learning-based nonlinear regression method,Support Vector machine Regression(SVR)is used for fitting the complicated radiometric transforming relation for the coarse-resolution data-referenced RRN.To evaluate the effectiveness of the proposed method,a series of experiments are performed,including two synthetic data experiments and one real data experiment.And the proposed method is compared with other methods that use linear regression,Artificial Neural Network(ANN)or Random Forest(RF)for radiometric transforming relation modeling.The results show that the proposed method performs well on fitting the radiometric transforming relation and could enhance the RRN performance.

TYRE DYNAMICS MODELLING OF VEHICLE BASED ON SUPPORT VECTOR MACHINES

Various methods of tyre modelling are implemented from pure theoretical to empirical or semi-empirical models based on experimental results. A new way of representing tyre data obtained from measurements is presented via support vector machines （SVMs）. The feasibility of applying SVMs to steady-state tyre modelling is investigated by comparison with three-layer backpropagation （BP） neural network at pure slip and combined slip. The results indicate SVMs outperform the BP neural network in modelling the tyre characteristics with better generalization performance. The SVMsqyre is implemented in 8-DOF vehicle model for vehicle dynamics simulation by means of the PAC 2002 Magic Formula as reference. The SVMs-tyre can be a competitive and accurate method to model a tyre for vehicle dynamics simuLation.

Fuzzy rule-based support vector regression system

In this paper, we design a fuzzy rule-based support vector regression system. The proposed system utilizes the advantages of fuzzy model and support vector regression to extract support vectors to generate fuzzy if-then rules from the training data set. Based on the first-order hnear Tagaki-Sugeno （TS） model, the structure of rules is identified by the support vector regression and then the consequent parameters of rules are tuned by the global least squares method. Our model is applied to the real world regression task. The simulation results gives promising performances in terms of a set of fuzzy hales, which can be easily interpreted by humans.

Spatial prediction of landslide susceptibility in western Serbia using hybrid support vector regression(SVR)with GWO,BAT and COA algorithms

In this study,we developed multiple hybrid machine-learning models to address parameter optimization limitations and enhance the spatial prediction of landslide susceptibility models.We created a geographic information system database,and our analysis results were used to prepare a landslide inventory map containing 359 landslide events identified from Google Earth,aerial photographs,and other validated sources.A support vector regression(SVR)machine-learning model was used to divide the landslide inventory into training(70%)and testing(30%)datasets.The landslide susceptibility map was produced using 14 causative factors.We applied the established gray wolf optimization(GWO)algorithm,bat algorithm(BA),and cuckoo optimization algorithm(COA)to fine-tune the parameters of the SVR model to improve its predictive accuracy.The resultant hybrid models,SVR-GWO,SVR-BA,and SVR-COA,were validated in terms of the area under curve(AUC)and root mean square error(RMSE).The AUC values for the SVR-GWO(0.733),SVR-BA(0.724),and SVR-COA(0.738)models indicate their good prediction rates for landslide susceptibility modeling.SVR-COA had the greatest accuracy,with an RMSE of 0.21687,and SVR-BA had the least accuracy,with an RMSE of 0.23046.The three optimized hybrid models outperformed the SVR model(AUC=0.704,RMSE=0.26689),confirming the ability of metaheuristic algorithms to improve model performance.