Hybrid chemometric approach for estimating the heat of detonation of aromatic energetic compounds

2020

Crystals

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The thermal response of a magnetic solid to an applied magnetic field constitutes magnetocaloric effect. The maximum magnetic entropy change (MMEC) is one of the quantitative parameters characterizing this effect, while the magnetic solids exhibiting magnetocaloric effect have great potential in magnetic refrigeration technology as they offer a green solution to the known pollutant-based refrigerants. In order to determine the MMEC of doped manganite and the influence of dopants on the magnetocaloric effect of doped manganite compounds, this work developed a grid search (GS)-based extreme learning machine (ELM) and hybrid gravitational search algorithm (GSA)-based support vector regression (SVR) for estimating the MMEC of doped manganite compounds using ionic radii and crystal lattice parameters as descriptors. Based on the root-mean-square error (RMSE), the developed GSA-SVR-radii model performs better than the existing genetic algorithm (GA)-SVR-ionic model in the literature by 27.09%, while the developed GSA-SVR-crystal model performs better than the existing GA-SVR-lattice model in the literature by 38.34%. Similarly, the developed ELM-GS-crystal model performs better than the existing GA-SVR-ionic model with a performance enhancement of 14.39% and 20.65% using the mean absolute error (MAE) and RMSE, respectively, as performance measuring parameters. The developed models also perform better than the existing models using correlation coefficient as the performance measuring parameter when validated with experimentally measured MMEC. The superior performance of the present models coupled with easy accessibility of the descriptors definitely will facilitate the synthesis of doped manganite compounds with a high magnetocaloric effect without experimental stress.

Section: Description Of the Support Vector Regression Algorithmmentioning

confidence: 99%

Modeling the Maximum Magnetic Entropy Change of Doped Manganite Using a Grid Search-Based Extreme Learning Machine and Hybrid Gravitational Search-Based Support Vector Regression

Shamsah

2020

Crystals

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“…Support vector regression (SVR) is a machine learning algorithm that learns and models linear as well as nonlinear relationships between a dependent variable (known as target) and independent variables (known as descriptors) [69]. SVR algorithm has the uniqueness of converging to the very least minimum error even if it has a small number of training samples [70]. This uniqueness stands SVR out among other machine learning techniques such as artificial neural network which shows better performance when trained with lager number of samples [71][72][73].…”

Section: Introductionmentioning

confidence: 99%

Modeling Energy Gap of Doped Tin (II) Sulfide Metal Semiconductor Nanocatalyst Using Genetic Algorithm‐Based Support Vector Regression

Okoye

Azi

Journal of Nanomaterials

et al. 2022

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Tin (II) sulfide (SnS) is a metal chalcogenide semiconducting material with fascinating and admirable physical features for practical applications in solid-state batteries, photodetectors, gas sensors, optoelectronic devices, emission transistors, and photocatalysis among others. The energy gap of SnS semiconductor nanomaterial that facilitates its usefulness in many applications can be adjusted through dopant incorporation which results in crystal lattice distortion at various crystallite sizes of the semiconductor. This work employs lattice parameter descriptors to develop a hybrid genetic algorithm (GA) and support vector regression algorithm (SVR) intelligent model for determining the energy gap of doped SnS semiconductors. The predictive strength of the developed GA-SVR model is compared with the stepwise regression algorithm- (STRA-) based model using different performance evaluation parameters. The developed GA-SVR model performs better than STRA model based on root mean square error, mean absolute error, and correlation coefficient with performance improvement of 70.68%, 67.63%, and 20.98%, respectively, using the testing set of data. Influence of different dopants and experimental conditions on energy gap of SnS semiconductor were investigated using the developed model, while the obtained values for the energy gaps agree with the measured values. The developed models demonstrate high degree of potentials in terms of accuracy, precision, and ease of implementation that fosters their real-life applicability in estimating the energy gap of doped SnS semiconductor with experimental stress circumvention.

“…Statistical learning theory upon which the algorithm forms the basis helps in error margin customization through hyperplane maximization. These features have made practical application of SVR algorithm in addressing real-life challenges and problems inevitable in various field of study [26][27][28][29]. The hyperparameters contained in SVR algorithm control the precision and accuracy of SVR-based algorithm and can be altered through various means which include grid search approach, manual search approach, or metal-heuristic approach [30,31].…”

Section: Introductionmentioning

confidence: 99%

Modeling the Specific Surface Area of Doped Spinel Ferrite Nanomaterials Using Hybrid Intelligent Computational Method

Journal of Nanomaterials

Saleh

Olubosede

et al. 2021

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Spinel ferrites nanomaterials are magnetic semiconductors with excellent chemical, magnetic, electrical, and optical properties which have rendered the materials useful in many technological driven applications such as solar hydrogen production, data storage, magnetic sensing, converters, inductors, spintronics, and catalysts. The surface area of these nanomaterials contributes significantly to their targeted applications as well as the observed physical and chemical features. Experimental doping has shown a great potential in enhancing and tuning the specific surface area of spinel ferrite nanomaterials while the attributed experimental challenges call for viable theoretical model that can estimate the surface area of doped spinel ferrite nanomaterials with high degree of precision. This work develops stepwise regression (STWR) and hybrid genetic algorithm-based support vector regression (GBSVR) intelligent model for estimating specific surface area of doped spinel ferrite nanomaterials using lattice parameter and the size of nanoparticle as descriptors to the models. The developed hybrid GBSVR model performs better than STWR model with the performance improvement of 7.51% and 22.68%, respectively, using correlation coefficient and root mean square error as performance metrics when validated with experimentally measured specific surface area of doped spinel ferrite nanomaterials. The developed GBSVR model investigates the influence of nickel, yttrium, and lanthanum nanoparticles on the specific surface area of different classes of spinel ferrite nanomaterials, and the obtained results agree excellently well with the measured values. The accuracy and precision characterizing the developed model would be of immense importance in enhancing specific surface area of doped spinel ferrite nanomaterial prediction with circumvention of experimental stress coupled with reduced cost.