02301nas a2200253 4500008004100000022001400041245009500055210006900150260011100219300001400330490000700344520138000351653001801731653002901749653002401778653000801802653000801810100001501818700001601833700003301849700001801882700002101900856012601921 2014 eng d a1570-180800aPharmacokinetic modeling of caco-2 cell permeability using genetic programming (GP) method0 aPharmacokinetic modeling of caco2 cell permeability using geneti aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcNOV a1112-11180 v113 a

An accurate prediction of the pharmacokinetic properties of orally administered drugs is of paramount importance in pharmaceutical industry. Caco-2 cell permeability is a well established parameter for assessing the drug absorption profiles of lead molecules. Due to the restrictions on animal testing, prohibitive in situ models and ethical issues, the development of predictive models is essential. Genetic programming (GP) is an artificial intelligence (AI)-based exclusively data driven modeling paradigm. Given an example input-output data, it searches and optimizes, both the structure and parameters of a well fitting linear/non-linear input-output model. Despite this novelty, GP has not been widely exploited in drug design. Accordingly, in this study we propose a GP based approach for the in silico prediction of Caco-2 cell permeability using a diverse set of molecules. The predictions yielded a high magnitude for the training and test set correlation coefficient with low RMSE, indicating accurate Caco-2 permeability prediction and generalization performance by the GP model. The predictions were better or comparable to artificial neural networks (ANN) and support vector regression (SVR) methods. The GP based modeling approach illustrated will find diverse applications in (QSAR, QSPR and QSTR) modeling for the virtual screening of large libraries.

10aADME modeling10aCaco-2 cell permeability10agenetic programming10aMLP10aSVR1 aVyas, Renu1 aGoel, Purva1 aKarthikeyan, Muthukumarasamy1 aTambe, S., S.1 aKulkarni, B., D. uhttp://library.ncl.res.in/content/pharmacokinetic-modeling-caco-2-cell-permeability-using-genetic-programming-gp-method-002881nas a2200253 4500008004100000022001400041245010300055210006900158260005700227300001200284490000600296520197700302653002802279653003102307653001802338653002402356653002502380653002602405100002302431700001502454700001802469700001802487856012202505 2014 eng d a1939-123400aPrediction of higher heating value of solid biomass fuels using artificial intelligence formalisms0 aPrediction of higher heating value of solid biomass fuels using  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcJUN a681-6920 v73 a

The higher heating value (HHV) is an important property defining the energy content of biomass fuels. A number of proximate and/or ultimate analysis based predominantly linear correlations have been proposed for predicting the HHV of biomass fuels. A scrutiny of the relationships between the constituents of the proximate and ultimate analyses and the corresponding HHVs suggests that all relationships are not linear and thus nonlinear models may be more appropriate. Accordingly, a novel artificial intelligence (AI) formalism, namely genetic programming (GP) has been employed for the first time for developing two biomass HHV prediction models, respectively using the constituents of the proximate and ultimate analyses as the model inputs. The prediction and generalization performance of these models was compared rigorously with the corresponding multilayer perceptron (MLP) neural network based as also currently available high-performing linear and nonlinear HHV models. This comparison reveals that the HHV prediction performance of the GP and MLP models is consistently better than that of their existing linear and/or nonlinear counterparts. Specifically, the GP- and MLP-based models exhibit an excellent overall prediction accuracy and generalization performance with high (> 0.95) magnitudes of the coefficient of correlation and low (< 4.5 %) magnitudes of mean absolute percentage error in respect of the experimental and model-predicted HHVs. It is also found that the proximate analysis-based GP model has outperformed all the existing high-performing linear biomass HHV prediction models. In the case of ultimate analysis-based HHV models, the MLP model has exhibited best prediction accuracy and generalization performance when compared with the existing linear and nonlinear models. The AI-based models introduced in this paper due to their excellent performance have the potential to replace the existing biomass HHV prediction models.

10aArtificial intelligence10aArtificial neural networks10aBiomass fuels10agenetic programming10aHigher heating value10aMultilayer perceptron1 aGhugare, Suhas, B.1 aTiwary, S.1 aElangovan, V.1 aTambe, S., S. uhttp://library.ncl.res.in/content/prediction-higher-heating-value-solid-biomass-fuels-using-artificial-intelligence-003060nas a2200265 4500008004100000022001400041245012400055210006900179260007300248300001100321490000900332520205300341653002802394653002302422653002402445653002702469653002602496653005102522100001602573700001802589700001502607700001802622700002302640856013102663 2015 eng d a0021-967300aGenetic programming based quantitative structure-retention relationships for the prediction of Kovats retention indices0 aGenetic programming based quantitative structureretention relati aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcNOV a98-1090 v14203 a

The development of quantitative structure-retention relationships (QSRR) aims at constructing an appropriate linear/nonlinear model for the prediction of the retention behavior (such as Kovats retention index) of a solute on a chromatographic column. Commonly, multi-linear regression and artificial neural networks are used in the QSRR development in the gas chromatography (GC). In this study, an artificial intelligence based data-driven modeling formalism, namely genetic programming (GP), has been introduced for the development of quantitative structure based models predicting Kovats retention indices (KRI). The novelty of the GP formalism is that given an example dataset, it searches and optimizes both the form (structure) and the parameters of an appropriate linear/nonlinear data-fitting model. Thus, it is not necessary to pre-specify the form of the data-fitting model in the GP-based modeling. These models are also less complex, simple to understand, and easy to deploy. The effectiveness of GP in constructing QSRRs has been demonstrated by developing models predicting KRIs of light hydrocarbons (case study-I) and adamantane derivatives (case study-II). In each case study, two-, three- and four-descriptor models have been developed using the KRI data available in the literature. The results of these studies clearly indicate that the GP-based models possess an excellent KRI prediction accuracy and generalization capability. Specifically, the best performing four-descriptor models in both the case studies have yielded high (>0.9) values of the coefficient of determination (R-2) and low values of root mean squared error (RMSE) and mean absolute percent error (MAPE) for training, test and validation set data. The characteristic feature of this study is that it introduces a practical and an effective GP-based method for developing QSRRs in gas chromatography that can be gainfully utilized for developing other types of data-driven models in chromatography science. (C) 2015 Elsevier B.V. All rights reserved.

10aArtificial intelligence10aGas chromatography10agenetic programming10aKovats retention index10aMolecular descriptors10aQuantitative structure-retention relationships1 aGoel, Purva1 aBapat, Sanket1 aVyas, Renu1 aTambe, Amruta1 aTambe, Sanjeev, S. uhttp://library.ncl.res.in/content/genetic-programming-based-quantitative-structure-retention-relationships-prediction-kovats-002011nas a2200205 4500008004100000020002200041245014000063210006900203260013600272300001200408520107600420653002801496653002401524653002901548653002701577653002701604100002301631700002301654856012801677 2016 eng d a978-1-4673-7993-900aDevelopment of genetic programming based softsensor model for styrene polymerization process and its application in model based control0 aDevelopment of genetic programming based softsensor model for st a345 E 47th ST, New York, NY 10017 USAbIEEE Control Syst Soc; Honeywell; Mathworks; ABB R & D Div; GE; Mahindra Ecole CentralecJAN a238-2443 a

In recent years, soft sensors have been established as a valuable alternative to the traditional hardware sensors for the acquisition of critical information regarding ``difficult-to-measure'' process variables and/or parameters in chemical process monitoring and control. Soft sensors can also be modified as a novel process identification tool for process monitoring and model based control. Often, in polymer industries the main polymerization reaction is highly nonlinear and complex to model accurately by the conventional ``first principles'' approach. In such cases, genetic programming (GP)-a novel artificial intelligence-based exclusively data driven modeling technique-can be employed for process identification. In this work GP-based soft sensors have been developed for a continuous styrene polymerization reactor. The resulting GP-based models (soft sensor) showed high prediction and generalization performances. The best performing model was successfully utilized in designing a model predictive control (MPC) scheme for the polymerization reactor.

10aArtificial intelligence10agenetic programming10aModel Predictive Control10aprocess identification10aStyrene Polymerization1 aGhugare, Suhas, B.1 aTambe, Sanjeev, S. uhttp://library.ncl.res.in/content/development-genetic-programming-based-softsensor-model-styrene-polymerization-process-and02623nas a2200265 4500008004100000022001400041245016000055210006900215260008600284300001400370490000800384520154200392653003901934653002501973653002401998653004102022653003002063653003202093100002402125700001602149700002202165700002302187700002602210856012102236 2016 eng d a0098-644500aHigh ash char gasification in thermo-gravimetric analyzer and prediction of gasification performance parameters using computational intelligence formalisms0 aHigh ash char gasification in thermogravimetric analyzer and pre a530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USAbTAYLOR & FRANCIS INCcJAN a1029-10440 v2033 a

The coal gasification is a cleaner and more efficient process than the coal combustion. Although high ash coals are commonly utilized in the energy generation, systematic gasification kinetic studies using chars derived from these coals are scarce. Accordingly, this paper reports the development of the data-driven models for the gasification of chars derived from the high ash coals. Specifically, the models predict two important gasification performance parameters, viz. gasification rate constant and reactivity index. These models have been constructed using three computational intelligence (CI) methods, namely genetic programming (GP), multilayer perceptron (MLP) neural network (NN), and support vector regression (SVR). The inputs to the CI-based models consist of seven parameters representing the gasification reaction conditions and properties of high ash coals and chars. The data used in the modeling were collected by performing extensive gasification experiments in the CO2 atmosphere in a thermo-gravimetric analyzer (TGA) using char samples derived from the Indian coals containing high ash content. Values of the two gasification performance parameters were obtained by fitting the experimental data to the shrinking unreacted core (SUC) model. It has been observed that all the CI-based models possess an excellent prediction accuracy and generalization capability. Accordingly, these models can be gainfully employed in the design and operation of the fixed and fluidized bed gasifiers using high ash coals.

10aChar gasification kinetic modeling10aData-driven modeling10agenetic programming10aMultilayer perceptron neural network10asupport vector regression10aThermo-gravimetric analyzer1 aPatil-Shinde, Veena1 aSaha, Sujan1 aSharma, Bijay, K.1 aTambe, Sanjeev, S.1 aKulkarni, Bhaskar, D. uhttp://library.ncl.res.in/content/high-ash-char-gasification-thermo-gravimetric-analyzer-and-prediction-gasification02411nas a2200289 4500008004100000022001400041245015200055210006900207260007900276300001200355490000700367520132100374653002401695653003401719653002401753653002101777653002401798100001801822700002401840700001701864700002701881700001501908700002301923700001901946700002601965856013001991 2016 eng d a2194-574800aPrediction of reactivity ratios in free radical copolymerization from monomer resonance-polarity (Q-e) parameters: genetic programming-based models0 aPrediction of reactivity ratios in free radical copolymerization aGENTHINER STRASSE 13, D-10785 BERLIN, GERMANYbWALTER DE GRUYTER GMBHcFEB a361-3720 v143 a

The principal deficiency of the widely utilized Alfrey-Price (AP) scheme for computing reactivity ratios in the widely used free radical copolymerization is that it ignores important factors, such as the steric effects. This often leads to inaccurate reactivity ratio predictions by AP model. Accordingly, in this study, exclusively data-driven, Q-e parameter-based new models have been developed for the reactivity ratio prediction in free radical copolymerization. In the model development, a novel artificial intelligence formalism known as ``genetic programming (GP)'' that performs symbolic regression has been employed. The GP-based models possess a different functional form than AP model. Further, parameters of GP-based models were fine-tuned using Levenberg-Marquardt (LM) nonlinear regression method. A comparison of AP, GP and GP-LM as well as artificial neural network (ANN)-based models indicates that GP and GP-LM models exhibit superior reactivity ratio prediction accuracy and generalization performance (with correlation coefficient magnitudes close to or greater than 0.9) when compared with AP and ANN models. The GPbased reactivity ratio prediction models developed here due to their higher accuracy and generalization capability have the potential of replacing the widely used AP models.

10aAlfrey-Price scheme10afree radical copolymerization10agenetic programming10areactivity ratio10asymbolic regression1 aShrinivas, K.1 aKulkarni, Rahul, P.1 aShaikh, Saif1 aGhorpade, Ravindra, V.1 aVyas, Renu1 aTambe, Sanjeev, S.1 aPonrathnam, S.1 aKulkarni, Bhaskar, D. uhttp://library.ncl.res.in/content/prediction-reactivity-ratios-free-radical-copolymerization-monomer-resonance-polarity-q-e-102332nas a2200229 4500008004100000020002200041245010100063210006900164260013600233300001200369520139300381653001801774653002401792653002301816653002701839653002501866100002001891700001601911700002401927700002301951856012801974 2016 eng d a978-1-4673-7993-900aUse genetic programming for selecting predictor variables and modeling in process identification0 aUse genetic programming for selecting predictor variables and mo a345 E 47th ST, New York, NY 10017 USAbIEEE Control Syst Soc; Honeywell; Mathworks; ABB R & D Div; GE; Mahindra Ecole CentralecJAN a230-2373 a

Availability of an accurate and robust dynamic model is essential for implementing the model dependent process control. When first principles based modeling becomes difficult, tedious and/or costly, a dynamic model in the black-box form is obtained (process identification) by using the measured input-output process data. Such a dynamic model frequently contains a number of time delayed inputs and outputs as predictor variables. The determination of the specific predictor variables is usually done via a trial and error approach that requires an extensive computational effort. The computational intelligence (CI) based data-driven modeling technique, namely, genetic programming (GP) can search and optimize both the structure and parameters of a linear/nonlinear dynamic process model. It is also capable of choosing those predictor variables that significantly influence the model output. Thus usage of GP for process identification helps in avoiding the extensive time and efforts involved in the selection of the time delayed input-output variables. This advantageous GP feature has been illustrated in this study by conducting process identification of two chemical engineering systems. The results of the GP-based identification when compared with those obtained using the transfer function based identification clearly indicates the outperformance by the former method.

10adynamic model10agenetic programming10apredictor variable10aprocess identification10aSensitivity analysis1 aVerma, Devendra1 aGoel, Purva1 aPatil-Shinde, Veena1 aTambe, Sanjeev, S. uhttp://library.ncl.res.in/content/use-genetic-programming-selecting-predictor-variables-and-modeling-process-identification02245nas a2200289 4500008004100000022001400041245013800055210006900193260000800262300001000270490000700280520126700287653001901554653001101573653001201584653002401596653002101620653003301641653002401674100001501698700001801713700001601731700003301747700002301780700002601803856012601829 2018 eng d a1545-596300aApplication of genetic programming (GP) formalism for building disease predictive models from protein-protein interactions (PPI) data0 aApplication of genetic programming GP formalism for building dis cFEB a27-370 v153 a

Protein-protein interactions (PPIs) play a vital role in the biological processes involved in the cell functions and disease pathways. The experimental methods known to predict PPIs require tremendous efforts and the results are often hindered by the presence of a large number of false positives. Herein, we demonstrate the use of a new Genetic Programming (GP) based Symbolic Regression (SR) approach for predicting PPIs related to a disease. In this case study, a dataset consisting of 135 PPI complexes related to cancer was used to construct a generic PPI predicting model with good PPI prediction accuracy and generalization ability. A high correlation coefficient (CC) magnitude of 0.893, and low root mean square error (RMSE), and mean absolute percentage error (MAPE) values of 478.221 and 0.239, respectively, were achieved for both the training and test set outputs. To validate the discriminatory nature of the model, it was applied on a dataset of diabetes complexes where it yielded significantly low CC values. Thus, the GP model developed here serves a dual purpose: (a) a predictor of the binding energy of cancer related PPI complexes, and (b) a classifier for discriminating PPI complexes related to cancer from those of other diseases.

10aBinding energy10acancer10aDisease10agenetic programming10amachine learning10aprotein-protein interactions10asymbolic regression1 aVyas, Renu1 aBapat, Sanket1 aGoel, Purva1 aKarthikeyan, Muthukumarasamy1 aTambe, Sanjeev, S.1 aKulkarni, Bhaskar, D. uhttp://library.ncl.res.in/content/application-genetic-programming-gp-formalism-building-disease-predictive-models-protein02502nas a2200289 4500008004100000022001400041245014800055210007100203260000800274300000900282490000700291520147100298653003101769653002001800653003101820653002701851653002401878653003001902100002001932700002301952700002401975700001601999700001902015700001802034700002302052856013702075 2018 eng d a1877-264100aCo-gasification of high ash coal–biomass blends in a fluidized bed gasifier: experimental study and computational intelligence-based modeling0 aCogasification of high ash coal–biomass blends in a fluidized be cJUN a1-190 v113 aCo-gasification (COG) is a clean-coal technology that uses a binary blend of coal and biomass for generating the product gas; it is environment-friendly since it emits lesser quantities of pollutants compared to the coal gasification process. Although coals found in many countries contain high percentages of ash, co-gasification studies involving such coals, and the process modeling thereof, are rare. Accordingly, this study presents results of the co-gasification experiments conducted in a fluidized-bed gasifier (FBG) pilot plant using as a feed the blends of high ash Indian coals with three biomasses, namely, rice husk, press mud, and sawdust. Since the underlying physicochemical phenomena are complex and nonlinear, modeling of the COG process has been performed using three computational intelligence (CI)-based methods namely, genetic programming, artificial neural networks, and support vector regression. Each of these formalisms was employed separately to develop models predicting four COG performance variables, namely, total gas yield, carbon conversion efficiency, heating value of product gas, and cold gas efficiency. All the CI-based models exhibit an excellent prediction accuracy and generalization performance. The co-gasification experiments and their modeling presented here for a pilot-plant FBG can be gainfully utilized in the efficient design and operation of the corresponding commercial scale co-gasifiers utilizing high ash coals.10aArtificial neural networks10aCo-gasification10aComputational intelligence10aFluidized bed gasifier10agenetic programming10asupport vector regression1 aTiwary, Shishir1 aGhugare, Suhas, B.1 aChavan, Prakash, D.1 aSaha, Sujan1 aDatta, Sudipta1 aSahu, Gajanan1 aTambe, Sanjeev, S. uhttp://library.ncl.res.in/content/co-gasification-high-ash-coal%E2%80%93biomass-blends-fluidized-bed-gasifier-experimental-study-and