Search results for: conjugate gradient method

Authors: Uswah Ahmad Khan, Muhammad Moazam Fraz, Humayoon Shafique Satti, Qasim Aziz

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Approximately 10-14% of the global population experiences a functional disorder known as irritable bowel syndrome (IBS). The disorder is defined by persistent abdominal pain and an irregular bowel pattern. IBS significantly impairs work productivity and disrupts patients' daily lives and activities. Although IBS is widespread, there is still an incomplete understanding of its underlying pathophysiology. This study aims to help characterize the phenotype of IBS patients by differentiating the comorbidities found in IBS patients from those in non-IBS patients using machine learning algorithms. In this study, we extracted samples coding for IBS from the UK BioBank cohort and randomly selected patients without a code for IBS to create a total sample size of 18,000. We selected the codes for comorbidities of these cases from 2 years before and after their IBS diagnosis and compared them to the comorbidities in the non-IBS cohort. Machine learning models, including Decision Trees, Gradient Boosting, Support Vector Machine (SVM), AdaBoost, Logistic Regression, and XGBoost, were employed to assess their accuracy in predicting IBS. The most accurate model was then chosen to identify the features associated with IBS. In our case, we used XGBoost feature importance as a feature selection method. We applied different models to the top 10% of features, which numbered 50. Gradient Boosting, Logistic Regression and XGBoost algorithms yielded a diagnosis of IBS with an optimal accuracy of 71.08%, 71.427%, and 71.53%, respectively. Among the comorbidities most closely associated with IBS included gut diseases (Haemorrhoids, diverticular diseases), atopic conditions(asthma), and psychiatric comorbidities (depressive episodes or disorder, anxiety). This finding emphasizes the need for a comprehensive approach when evaluating the phenotype of IBS, suggesting the possibility of identifying new subsets of IBS rather than relying solely on the conventional classification based on stool type. Additionally, our study demonstrates the potential of machine learning algorithms in predicting the development of IBS based on comorbidities, which may enhance diagnosis and facilitate better management of modifiable risk factors for IBS. Further research is necessary to confirm our findings and establish cause and effect. Alternative feature selection methods and even larger and more diverse datasets may lead to more accurate classification models. Despite these limitations, our findings highlight the effectiveness of Logistic Regression and XGBoost in predicting IBS diagnosis.

Keywords: comorbidities, disease association, irritable bowel syndrome (IBS), predictive analytics

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Authors: Oluwafunmibi Omotayo Fasanya, Augustine Kena Adjei

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To develop a machine learning model to predict diabetes (DM) prevalence in the U.S. population using demographic characteristics, physical indicators, and lifestyle habits, and to analyze how these factors contribute to the likelihood of diabetes. We analyzed data from 23,546 participants aged 20 and older, who were non-pregnant, from the 2009-2018 National Health and Nutrition Examination Survey (NHANES). The dataset included key demographic (age, sex, ethnicity), physical (BMI, leg length, total cholesterol [TCHOL], fasting plasma glucose), and lifestyle indicators (smoking habits). A weighted sample was used to account for NHANES survey design features such as stratification and clustering. A classification machine learning model was trained to predict diabetes status. The target variable was binary (diabetes or non-diabetes) based on fasting plasma glucose measurements. The following models were evaluated: Logistic Regression (baseline), Random Forest Classifier, Gradient Boosting Machine (GBM), Support Vector Machine (SVM). Model performance was assessed using accuracy, F1-score, AUC-ROC, and precision-recall metrics. Feature importance was analyzed using SHAP values to interpret the contributions of variables such as age, BMI, ethnicity, and smoking status. The Gradient Boosting Machine (GBM) model outperformed other classifiers with an AUC-ROC score of 0.85. Feature importance analysis revealed the following key predictors: Age: The most significant predictor, with diabetes prevalence increasing with age, peaking around the 60s for males and 70s for females. BMI: Higher BMI was strongly associated with a higher risk of diabetes. Ethnicity: Black participants had the highest predicted prevalence of diabetes (14.6%), followed by Mexican-Americans (13.5%) and Whites (10.6%). TCHOL: Diabetics had lower total cholesterol levels, particularly among White participants (mean decline of 23.6 mg/dL). Smoking: Smoking showed a slight increase in diabetes risk among Whites (0.2%) but had a limited effect in other ethnic groups. Using machine learning models, we identified key demographic, physical, and lifestyle predictors of diabetes in the U.S. population. The results confirm that diabetes prevalence varies significantly across age, BMI, and ethnic groups, with lifestyle factors such as smoking contributing differently by ethnicity. These findings provide a basis for more targeted public health interventions and resource allocation for diabetes management.

Keywords: diabetes, NHANES, random forest, gradient boosting machine, support vector machine

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Authors: Parul Grover, K. A. Suri, Raj Kumar, Gulshan Bansal

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Background: Nyctanthes arbortristis Linn is traditionally used as anticancer herb in Indian system of medicine, but its introduction into modern system of medicine is still awaited due to lack of systematic scientific studies. Objective: The objective of the present study was to isolate and characterize anticancer phytoconstituents from N. arbortristis L. leaves based on bioactivity guided fractionation. Method: Different extracts of the leaves of the plant were prepared by Soxhlet extractor. Each extract was evaluated for anticancer activity against HL-60 cell lines. Chloroform and HA extract showed potent anticancer activity and hence were selected for fractionation. Fraction C1 from chloroform extract was found to be most potent amongst all when tested against three cell lines (HL-60, A-549, and HCT-116) and thus was selected for further fractionation and a pure compound CP-01 was isolated. RP-HPLC method has been developed for quantification of isolated compound by using Kinetex C-18 column with gradient elution at 0.7 mL/min using mobile phase containing potassium dihydrogen phosphate (0.01 M, pH 3.0) with acetonitrile. The wavelength of maximum absorption (λₘₐₓ) selected was 210 nm. Results: The structure of potent anticancer CP-01 was determined on the basis spectroscopic methods like IR, 1H-NMR, ¹³C-NMR and Mass Spectrometry and it was characterized as 1,1,2-tris(2’,4’-di-tert-butylbenzene)-4,4-dimethyl-pent-1-ene. The content of CP-01 was found to be 0.88 %w/w of chloroform extract and 0.08 %w/w of N.arbortristis leaves. Conclusion: The study supports the traditional use of N. arbortristis as anticancer herb & the identified compound CP-01 can serve as an excellent lead to develop potent and safe anticancer drugs.

Keywords: anticancer, HL-60 cell lines, Nyctanthes arbor-tristis, RP-HPLC

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Authors: Muhammet Baldan, Emel Timuçin

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Molecular solubility prediction plays a crucial role in various fields, such as drug discovery, environmental science, and material science. In this study, we compare the performance of five machine learning algorithms—linear regression, support vector machines (SVM), random forests, gradient boosting machines (GBM), and neural networks—for predicting molecular solubility using the AqSolDB dataset. The dataset consists of 9981 data points with their corresponding solubility values. MACCS keys (166 bits), RDKit properties (20 properties), and structural properties(3) features are extracted for every smile representation in the dataset. A total of 189 features were used for training and testing for every molecule. Each algorithm is trained on a subset of the dataset and evaluated using metrics accuracy scores. Additionally, computational time for training and testing is recorded to assess the efficiency of each algorithm. Our results demonstrate that random forest model outperformed other algorithms in terms of predictive accuracy, achieving an 0.93 accuracy score. Gradient boosting machines and neural networks also exhibit strong performance, closely followed by support vector machines. Linear regression, while simpler in nature, demonstrates competitive performance but with slightly higher errors compared to ensemble methods. Overall, this study provides valuable insights into the performance of machine learning algorithms for molecular solubility prediction, highlighting the importance of algorithm selection in achieving accurate and efficient predictions in practical applications.

Keywords: random forest, machine learning, comparison, feature extraction

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Authors: David C. Ni

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Contemporary models for N-body systems are based on temporal, two-body, and mass point representation of Newtonian mechanics. Other mainstream models include 2D and 3D Ising models based on local neighborhood the lattice structures. In Quantum mechanics, the theories of collective modes are for superconductivity and for the long-range quantum entanglement. However, these models are still mainly for the specific phenomena with a set of designated parameters. We are therefore motivated to develop a new construction directly from the complex-variable N-body systems based on the extended Blaschke functions (EBF), which represent a non-temporal and nonlinear extension of Lorentz transformation on the complex plane – the normalized momentum spaces. A point on the complex plane represents a normalized state of particle momentums observed from a reference frame in the theory of special relativity. There are only two key parameters, normalized momentum and nonlinearity for modelling. An algorithm similar to Jenkins-Traub method is adopted for solving EBF iteratively. Through iteration, the solution sets show a form of σ + i [-t, t], where σ and t are the real numbers, and the [-t, t] shows various distributions, such as 1-peak, 2-peak, and 3-peak etc. distributions and some of them are analog to the canonical distributions. The results of the numerical analysis demonstrate continuum-to-discreteness transitions, evolutional invariance of distributions, phase transitions with conjugate symmetry, etc., which manifest the construction as a potential candidate for the unification of statistics. We hereby classify the observed distributions on the finite convergent domains. Continuous and discrete distributions both exist and are predictable for given partitions in different regions of parameter-pair. We further compare these distributions with canonical distributions and address the impacts on the existing applications.

Keywords: blaschke, lorentz transformation, complex variables, continuous, discrete, canonical, classification

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: Renu Tomar, Hitendra K. Malik, Raj P. Dahiya

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Similar to the sound waves in air, plasmas support the propagation of ion waves, which evolve into the solitary structures when the effect of non linearity and dispersion are balanced. The ion acoustic solitary waves have been investigated in details in homogeneous plasmas, inhomogeneous plasmas, and magnetized plasmas. The ion acoustic solitary waves are also found to reflect from a density gradient or boundary present in the plasma after propagating. Another interesting feature of the solitary waves is their collision. In the present work, we carry out analytical calculations for the head-on collision of solitary waves in a magnetized plasma which has dust grains in addition to the ions and electrons. For this, we employ Poincar´e-Lighthill-Kuo (PLK) method. To lowest nonlinear order, the problem of colliding solitary waves leads to KdV (modified KdV) equations and also yields the phase shifts that occur in the interaction. These calculations are accomplished for the uniform and nonuniform plasmas, and the results on the soliton properties are discussed in detail.

Keywords: inhomogeneous magnetized plasma, dust charging, soliton collisions, magnetized plasma

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Authors: Ainul Haque, Ameeye Kumar Nayak

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Flow enhancement and species transport in a slit hydrophobic microchannel is studied for non-Newtonian fluids with the externally imposed electric field and pressure gradient. The incompressible Poisson-Nernst-Plank equations and the Navier-Stokes equations are approximated by lubrication theory to quantify the flow structure due to hydrophobic and hydrophilic surfaces. The analytical quantification of velocity and pressure of electroosmotic flow (EOF) is made with the numerical results due to the staggered grid based finite volume method for flow governing equations. The resistance force due to fluid friction and shear force along the surface are decreased by the hydrophobicity, enables the faster movement of fluid particles. The resulting flow enhancement factor Ef is increased with the low viscous fluid and provides maximum species transport. Also, the analytical comparison of EOF with pressure driven EOF justifies the flow enhancement due to hydrophobicity and shear impact on flow variation.

Keywords: electroosmotic flow, hydrophobic surface, power-law fluid, shear effect

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Authors: Weixiang Liu, Yukun Qin, Song Liu, Pengcheng Li

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Plant diseases can cause the death of crops with great economic losses. Particularly, those diseases are usually caused by pathogenic fungi. Metal fungicides are a type of pesticide that has advantages of a low-cost, broad antimicrobial spectrum and strong sterilization effect. However, the frequent and wide application of traditional metal fungicides has caused serious problems such as environmental pollution, the outbreak of mites and phytotoxicity. Therefore, it is critically necessary to discover new organic metal fungicides alternatives that have a low metal content, low toxicity, and little influence on mites. Chitosan, the second most abundant natural polysaccharide next to cellulose, was proved to have broad-spectrum antifungal activity against a variety of fungi. However, the use of chitosan was limited due to its poor solubility and weaker antifungal activity compared with commercial fungicide. Therefore, in order to improve the water solubility and antifungal activity, many researchers grafted the active groups onto chitosan. The present work was to combine free metal ions with chitosan, to prepare more potent antifungal chitosan derivatives, thus, based on condensation reaction, chitosan derivative bearing amino pyridine group was prepared and subsequently followed by coordination with cupric ions, zinc ions and nickel ions to synthesize chitosan metal complexes. The calculations by density functional theory (DFT) show that the copper ions and nickel ions underwent dsp2 hybridization, the zinc ions underwent sp3 hybridization, and all of them are coordinated by the carbon atom in the p-π conjugate group and the oxygen atoms in the acetate ion. The antifungal properties of chitosan metal complexes against Phytophthora capsici (P. capsici), Gibberella zeae (G. zeae), Fusarium oxysporum (F. oxysporum) and Botrytis cinerea (B. cinerea) were also assayed. In addition, a plant toxicity experiment was carried out. The experiments indicated that the derivatives have significantly enhanced antifungal activity after metal ions complexation compared with the original chitosan. It was shown that 0.20 mg/mL of O-CSPX-Cu can 100% inhibit the growth of P. capsici and 0.20 mg/mL of O-CSPX-Ni can 87.5% inhibit the growth of B. cinerea. In general, their activities are better than the positive control oligosaccharides. The combination of the pyridine formyl groups seems to favor biological activity. Additionally, the ligand fashion was precisely analyzed, and the results revealed that the copper ions and nickel ions underwent dsp2 hybridization, the zinc ions underwent sp3 hybridization, and the carbon atoms of the p-π conjugate group and the oxygen atoms of acetate ion are involved in the coordination of metal ions. The phytotoxicity assay of O-CSPX-M was also conducted, unlike the traditional metal fungicides, the metal complexes were not significantly toxic to the leaves of wheat. O-CSPX-Zn can even increase chlorophyll content in wheat leaves at 0.40 mg/mL. This is mainly because chitosan itself promotes plant growth and counteracts the phytotoxicity of metal ions. The chitosan derivative described here may lend themselves to future applicative studies in crop protection.

Keywords: coordination, chitosan, metal complex, antifungal properties

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Authors: Anna Sikharulidze, Gia Sirbiladze

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For the evaluation of unreliability levels of movement on the closed routes in the vehicle routing problem, the fuzzy operators family is constructed. The interactions between routing factors in extreme conditions on the roads are considered. A multi-criteria decision-making model (MCDM) is constructed. Constructed aggregations are based on the Choquet integral and the associated probability class of a fuzzy measure. Propositions on the correctness of the extension are proved. Connections between the operators and the compositions of dual triangular norms are described. The conjugate connections between the constructed operators are shown. Operators reflect interactions among all the combinations of the factors in the fuzzy MCDM process. Several variants of constructed operators are used in the decision-making problem regarding the assessment of unreliability and possibility levels of movement on closed routes.

Keywords: vehicle routing problem, associated probabilities of a fuzzy measure, choquet integral, fuzzy aggregation operator

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Authors: Francesca Gullo, Paola Palmero, Massimo Messori

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Transparent wood is considered a promising structural material for the development of environmentally friendly, energy-efficient engineered components. To obtain transparent wood from natural wood materials two approaches can be used: i) bottom-up and ii) top-down. Through the second method, the color of natural wood samples is lightened through a chemical bleaching process that acts on chromophore groups of lignin, such as the benzene ring, quinonoid, vinyl, phenolics, and carbonyl groups. These chromophoric units form complex conjugate systems responsible for the brown color of wood. There are two strategies to remove color and increase the whiteness of wood: i) lignin removal and ii) lignin bleaching. In the lignin removal strategy, strong chemicals containing chlorine (chlorine, hypochlorite, and chlorine dioxide) and oxidizers (oxygen, ozone, and peroxide) are used to completely destroy and dissolve the lignin. In lignin bleaching methods, a moderate reductive (hydrosulfite) or oxidative (hydrogen peroxide) is commonly used to alter or remove the groups and chromophore systems of lignin, selectively discoloring the lignin while keeping the macrostructure intact. It is, therefore, essential to manipulate nanostructured wood by precisely controlling the nanopores in the cell walls by monitoring both chemical treatments and process conditions, for instance, the treatment time, the concentration of chemical solutions, the pH value, and the temperature. The elimination of wood light scattering is the second step in the fabrication of transparent wood materials, which can be achieved through two-step approaches: i) the polymer impregnation method and ii) the densification method. For the polymer impregnation method, the wood scaffold is treated with polymers having a corresponding refractive index (e.g., PMMA and epoxy resins) under vacuum to obtain the transparent composite material, which can finally be pressed to align the cellulose fibers and reduce interfacial defects in order to have a finished product with high transmittance (>90%) and excellent light-guiding. However, both the solution-based bleaching and the impregnation processes used to produce transparent wood generally consume large amounts of energy and chemicals, including some toxic or pollutant agents, and are difficult to scale up industrially. Here, we report a method to produce optically transparent wood by modifying the lignin structure with a chemical reaction at room temperature using small amounts of hydrogen peroxide in an alkaline environment. This method preserves the lignin, which results only deconjugated and acts as a binder, providing both a strong wood scaffold and suitable porosity for infiltration of biobased polymers while reducing chemical consumption, the toxicity of the reagents used, polluting waste, petroleum by-products, energy and processing time. The resulting transparent wood demonstrates high transmittance and low thermal conductivity. Through the combination of process efficiency and scalability, the obtained materials are promising candidates for application in the field of construction for modern energy-efficient buildings.

Keywords: bleached wood, energy-efficient components, hydrogen peroxide, transparent wood, wood composites

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Authors: Francesca Schiavello

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This work aims to create a hybrid algorithm, combining Quantum Approximate Optimization Algorithm (QAOA) with an Evolutionary Algorithm (EA) in the place of traditional gradient based optimization processes. QAOA’s were first introduced in 2014, where, at the time, their algorithm performed better than the traditional best known classical algorithm for Max-cut graphs. Whilst classical algorithms have improved since then and have returned to being faster and more efficient, this was a huge milestone for quantum computing, and their work is often used as a benchmarking tool and a foundational tool to explore variants of QAOA’s. This, alongside with other famous algorithms like Grover’s or Shor’s, highlights to the world the potential that quantum computing holds. It also presents the reality of a real quantum advantage where, if the hardware continues to improve, this could constitute a revolutionary era. Given that the hardware is not there yet, many scientists are working on the software side of things in the hopes of future progress. Some of the major limitations holding back quantum computing are the quality of qubits and the noisy interference they generate in creating solutions, the barren plateaus that effectively hinder the optimization search in the latent space, and the availability of number of qubits limiting the scale of the problem that can be solved. These three issues are intertwined and are part of the motivation for using EAs in this work. Firstly, EAs are not based on gradient or linear optimization methods for the search in the latent space, and because of their freedom from gradients, they should suffer less from barren plateaus. Secondly, given that this algorithm performs a search in the solution space through a population of solutions, it can also be parallelized to speed up the search and optimization problem. The evaluation of the cost function, like in many other algorithms, is notoriously slow, and the ability to parallelize it can drastically improve the competitiveness of QAOA’s with respect to purely classical algorithms. Thirdly, because of the nature and structure of EA’s, solutions can be carried forward in time, making them more robust to noise and uncertainty. Preliminary results show that the EA algorithm attached to QAOA can perform on par with the traditional QAOA with a Cobyla optimizer, which is a linear based method, and in some instances, it can even create a better Max-Cut. Whilst the final objective of the work is to create an algorithm that can consistently beat the original QAOA, or its variants, due to either speedups or quality of the solution, this initial result is promising and show the potential of EAs in this field. Further tests need to be performed on an array of different graphs with the parallelization aspect of the work commencing in October 2023 and tests on real hardware scheduled for early 2024.

Keywords: evolutionary algorithm, max cut, parallel simulation, quantum optimization

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Authors: Yiping Meng, Yiming Sun

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The traditional construction industry is unable to meet the requirements for novel fabrication and construction. Automated construction and digital design have emerged as industry development trends that compensate for this shortcoming under the backdrop of Industrial Revolution 4.0. Benefitting from more flexible working space and more various end-effector tools compared to CNC methods, robot fabrication and construction techniques have been used in irregular architectural design. However, there is a lack of a systematic and comprehensive design and optimisation workflow considering geometric form, material, and fabrication methods. This paper aims to propose a design optimisation workflow for improving the rationality of a free-form timber structure fabricated by the robotic arm. Firstly, the free-form surface is described by NURBS, while its structure is calculated using the finite element analysis method. Then, by considering the characteristics and limiting factors of robotic timber fabrication, strain energy and robustness are set as optimisation objectives to optimise structural morphology by gradient descent method. As a result, an optimised structure with axial force as the main force and uniform stress distribution is generated after the structure morphology optimisation process. With the decreased strain energy and the improved robustness, the generated structure's bearing capacity and mechanical properties have been enhanced. The results prove the feasibility and effectiveness of the proposed optimisation workflow for free-form timber structure morphology design.

Keywords: robotic fabrication, free-form timber structure, Multi-objective optimisation, Structural morphology, rational design

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Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir

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Structural, electronic, and magnetic properties of Co and Mn-doped CdTe have been studied by employing the full potential linear augmented plane waves (FP-LAPW) method within the spin-polarized density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA) as exchange–correlation (XC) potential. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. The value of calculated magnetic moment per Co and Mn impurity atoms is found to be 2.21 µB for CdCoTe and 3.20 µB for CdMnTe. The calculated densities of states presented in this study identify the half-metallic of Co and Mn-doped CdTe.

Keywords: electronic structure, density functional theory, band structures, half-metallic, magnetic moment

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Authors: Martin Cermak, Tomas Karasek, Jaroslav Rojicek

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The key role in phenomenological modelling of cyclic plasticity is good understanding of stress-strain behaviour of given material. There are many models describing behaviour of materials using numerous parameters and constants. Combination of individual parameters in those material models significantly determines whether observed and predicted results are in compliance. Parameter identification techniques such as random gradient, genetic algorithm, and sensitivity analysis are used for identification of parameters using numerical modelling and simulation. In this paper genetic algorithm and sensitivity analysis are used to study effect of 4 parameters of modified AbdelKarim-Ohno cyclic plasticity model. Results predicted by Finite Element (FE) simulation are compared with experimental data from biaxial ratcheting test with semi-elliptical loading path.

Keywords: genetic algorithm, sensitivity analysis, inverse approach, finite element method, cyclic plasticity, ratcheting

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Authors: Riadh Zorgati, Thomas Triboulet

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In quite diverse application areas such as astronomy, medical imaging, geophysics or nondestructive evaluation, many problems related to calibration, fitting or estimation of a large number of input parameters of a model from a small amount of output noisy data, can be cast as inverse problems. Due to noisy data corruption, insufficient data and model errors, most inverse problems are ill-posed in a Hadamard sense, i.e. existence, uniqueness and stability of the solution are not guaranteed. A wide class of inverse problems in physics relates to the Fredholm equation of the first kind. The ill-posedness of such inverse problem results, after discretization, in a very ill-conditioned linear system of equations, the condition number of the associated matrix can typically range from 109 to 1018. This condition number plays the role of an amplifier of uncertainties on data during inversion and then, renders the inverse problem difficult to handle numerically. Similar problems appear in other areas such as numerical optimization when using interior points algorithms for solving linear programs leads to face ill-conditioned systems of linear equations. Devising efficient solution approaches for such system of equations is therefore of great practical interest. Efficient iterative algorithms are proposed for solving a system of linear equations. The approach is based on a preconditioning of the initial matrix of the system with an approximation of a generalized inverse leading to a stochastic preconditioned matrix. This approach, valid for non-negative matrices, is first extended to hermitian, semi-definite positive matrices and then generalized to any complex rectangular matrices. The main results obtained are as follows: 1) We are able to build a generalized inverse of any complex rectangular matrix which satisfies the convergence condition requested in iterative algorithms for solving a system of linear equations. This completes the (short) list of generalized inverse having this property, after Kaczmarz and Cimmino matrices. Theoretical results on both the characterization of the type of generalized inverse obtained and the convergence are derived. 2) Thanks to its properties, this matrix can be efficiently used in different solving schemes as Richardson-Tanabe or preconditioned conjugate gradients. 3) By using Lp norms, we propose generalized Kaczmarz’s type matrices. We also show how Cimmino's matrix can be considered as a particular case consisting in choosing the Euclidian norm in an asymmetrical structure. 4) Regarding numerical results obtained on some pathological well-known test-cases (Hilbert, Nakasaka, …), some of the proposed algorithms are empirically shown to be more efficient on ill-conditioned problems and more robust to error propagation than the known classical techniques we have tested (Gauss, Moore-Penrose inverse, minimum residue, conjugate gradients, Kaczmarz, Cimmino). We end on a very early prospective application of our approach based on stochastic matrices aiming at computing some parameters (such as the extreme values, the mean, the variance, …) of the solution of a linear system prior to its resolution. Such an approach, if it were to be efficient, would be a source of information on the solution of a system of linear equations.

Keywords: conditioning, generalized inverse, linear system, norms, stochastic matrix

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Authors: Tushar K. Routh

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If inputs are engineered in certain manners, they can influence deep neural networks’ (DNN) performances by facilitating misclassifications, a phenomenon well-known as adversarial attacks that question networks’ vulnerability. Recent studies have unfolded the relationship between vulnerability of such networks with their complexity. In this paper, the distinctive influence of additional convolutional layers at the decision boundaries of several DNN architectures was investigated. Here, to engineer inputs from widely known image datasets like MNIST, Fashion MNIST, and Cifar 10, we have exercised One Step Spectral Attack (OSSA) and Fast Gradient Method (FGM) techniques. The aftermaths of adding layers to the robustness of the architectures have been analyzed. For reasoning, separation width from linear class partitions and local geometry (curvature) near the decision boundary have been examined. The result reveals that model complexity has significant roles in adjusting relative distances from margins, as well as the local features of decision boundaries, which impact robustness.

Keywords: DNN robustness, decision boundary, local curvature, network complexity

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Authors: Prachi Sharma, Mukesh Kumar Rana

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In the present study, the simple sequence repeat(SSR) markers have been used in analysis of genetic diversity of 37 genotypes of Triticum aestivum. The DNA was extracted using cTAB method. The DNA was quantified using the fluorimeter. The annealing temperatures for 27 primer pairs were standardized using gradient PCR, out of which 16 primers gave satisfactory amplification at temperature ranging from 50-62⁰ C. Out of 16 polymorphic SSR markers only 10 SSR primer pairs were used in the study generating 34 reproducible amplicons among 37 genotypes out of which 30 were polymorphic. Primer pairs Xgwm533, Xgwm 160, Xgwm 408, Xgwm 120, Xgwm 186, Xgwm 261 produced maximum percent of polymorphic bands (100%). The bands ranged on an average of 3.4 bands per primer. The genetic relationship was determined using Jaccard pair wise similarity co-efficient and UPGMA cluster analysis with NTSYS Pc.2 software. The values of similarity index range from 0-1. The similarity coefficient ranged from 0.13 to 0.97. A minimum genetic similarity (0.13) was observed between VL 804 and HPW 288, meaning they are only 13% similar. More number of available SSR markers can be useful for supporting the genetic diversity analysis in the above wheat genotypes.

Keywords: wheat, genetic diversity, microsatellite, polymorphism

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Authors: Khatia Tavidashvili, Nino Jamrishvili, Valerian Omsarashvili

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Studies of the vertical distribution of the air temperature in the atmosphere have great value for the solution of different problems of meteorology and climatology (meteorological forecast of showers, thunderstorms, and hail, weather modification, estimation of climate change, etc.). From the end of May 2015 in Kakheti after 25-year interruption, the work of anti-hail service was restored. Therefore, in connection with climate change, the need for the detailed study of the contemporary regime of the vertical distribution of the air temperature above this territory arose. In particular, the indicated information is necessary for the optimum selection of rocket means with the works on the weather modification (fight with the hail, the regulation of atmospheric precipitations, etc.). Construction of the detailed maps of the potential damage distribution of agricultural crops from the hail, etc. taking into account the dimensions of hailstones in the clouds according to the data of radar measurements and height of locality are the most important factors. For now, in Georgia, there is no aerological probing of atmosphere. To solve given problem we processed information about air temperature profiles above Telavi, at 27 km above earth's surface. Information was gathered during four observation time (4, 10, 16, 22 hours with local time. After research, we found vertical distribution of the average monthly values of the air temperature above Kakheti in ‎2012-2017 from January to December. Research was conducted from 0.543 to 27 km above sea level during four periods of research. In particular, it is obtained: -during January the monthly average air temperature linearly diminishes with 2.6 °C on the earth's surface to -57.1 °C at the height of 10 km, then little it changes up to the height of 26 km; the gradient of the air temperature in the layer of the atmosphere from 0.543 to 8 km - 6.3 °C/km; height of zero isotherm - is 1.33 km. -during July the air temperature linearly diminishes with 23.5 °C to -64.7 °C at the height of 17 km, then it grows to -47.5 °C at the height of 27 km; the gradient of the air temperature of - 6.1 °C/km; height of zero isotherm - is 4.39 km, which on 0.16 km is higher than in the sixties of past century.

Keywords: hail, Kakheti, meteorology, vertical distribution of the air temperature

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Authors: Xu Jie

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As a key network security method, cryptographic services must fully cope with problems such as the wide variety of cryptographic algorithms, high concurrency requirements, random job crossovers, and instantaneous surges in workloads. Its complexity and dynamics also make it difficult for traditional static security policies to cope with the ever-changing situation. Cyber Threats and Environment. Traditional resource scheduling algorithms are inadequate when facing complex decisionmaking problems in dynamic environments. A network cryptographic resource allocation algorithm based on reinforcement learning is proposed, aiming to optimize task energy consumption, migration cost, and fitness of differentiated services (including user, data, and task security). By modeling the multi-job collaborative cryptographic service scheduling problem as a multiobjective optimized job flow scheduling problem, and using a multi-agent reinforcement learning method, efficient scheduling and optimal configuration of cryptographic service resources are achieved. By introducing reinforcement learning, resource allocation strategies can be adjusted in real time in a dynamic environment, improving resource utilization and achieving load balancing. Experimental results show that this algorithm has significant advantages in path planning length, system delay and network load balancing, and effectively solves the problem of complex resource scheduling in cryptographic services.

Keywords: multi-agent reinforcement learning, non-stationary dynamics, multi-agent systems, cooperative and competitive agents

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Authors: Tetsya Sok, Seong Jae Hong, Young Kyu Kim, Seung Woo Lee

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The temperature distribution for asphalt concrete (AC)-Concrete composite pavement is one of main influencing factor that affects to performance life of pavement. The temperature gradient in concrete slab underneath the AC layer results the critical curling stress and lead to causes de-bonding of AC-Concrete interface. These stresses, when enhanced by repetitive axial loadings, also contribute to the fatigue damage and eventual crack development within the slab. Moreover, the temperature change within concrete slab extremely causes the slab contracts and expands that significantly induces reflective cracking in AC layer. In this paper, the numerical prediction of pavement temperature was investigated using one-dimensional finite different method (FDM) in fully explicit scheme. The numerical predicted model provides a fundamental and clear understanding of heat energy balance including incoming and outgoing thermal energies in addition to dissipated heat in the system. By using the reliable meteorological data for daily air temperature, solar radiation, wind speech and variable pavement surface properties, the predicted pavement temperature profile was validated with the field measured data. Additionally, the effects of AC thickness and daily air temperature on the temperature profile in underlying concrete were also investigated. Based on obtained results, the numerical predicted temperature of AC-Concrete composite pavement using FDM provided a good accuracy compared to field measured data and thicker AC layer significantly insulates the temperature distribution in underlying concrete slab.

Keywords: asphalt concrete, finite different method (FDM), curling effect, heat transfer, solar radiation

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Authors: Mohammadreza Nezamirad, Nasim Sabetpour, Azadeh Yazdi, Amirmasoud Hamedi

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In this study OpenFOAM 4.4.2 was used to investigate flow inside the coronary artery of the heart. This step is the first step of our future project, which is to include conjugate heat transfer of the heart with three main coronary arteries. Three different velocities were used as inlet boundary conditions to see the effect of velocity increase on velocity, pressure, and wall shear of the coronary artery. Also, three different fluids, namely the University of Wisconsin solution, gelatin, and blood was used to investigate the effect of different fluids on flow inside the coronary artery. A code based on Reynolds Stress Navier Stokes (RANS) equations was written and implemented with the real boundary condition that was calculated based on MRI images. In order to improve the accuracy of the current numerical scheme, hex dominant mesh is utilized. When the inlet velocity increases to 0.5 m/s, velocity, wall shear stress, and pressure increase at the narrower parts.

Keywords: CFD, simulation, OpenFOAM, heart

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Authors: Mohammad Reza Akhavan Khaleghi

Abstract:

This paper shows changes done to the Reduced Finite Element Method (RFEM) that its result will be the most powerful numerical method that has been proposed so far (some forms of this method are so powerful that they can approximate the most complex equations simply Laplace equation!). Finite Element Method (FEM) is a powerful numerical method that has been used successfully for the solution of the existing problems in various scientific and engineering fields such as its application in CFD. Many algorithms have been expressed based on FEM, but none have been used in popular CFD software. In this section, full monopoly is according to Finite Volume Method (FVM) due to better efficiency and adaptability with the physics of problems in comparison with FEM. It doesn't seem that FEM could compete with FVM unless it was fundamentally changed. This paper shows those changes and its result will be a powerful method that has much better performance in all subjects in comparison with FVM and another computational method. This method is not to compete with the finite volume method but to replace it.

Keywords: reduced finite element method, new computational package, new finite element formulation, new higher-order form, new isogeometric analysis

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Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

Procedia PDF Downloads 477

Authors: Pierre Tize Mha, Mohammad Jahazi, Amèvi Togne, Olivier Pantalé

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Large-size forged blocks made of medium carbon high-strength steels are extensively used in the automotive industry as dies for the production of bumpers and dashboards through the plastic injection process. The manufacturing process of the large blocks starts with ingot casting, followed by open die forging and a quench and temper heat treatment process to achieve the desired mechanical properties and numerical simulation is widely used nowadays to predict these properties before the experiment. But the temperature gradient inside the specimen remains challenging in the sense that the temperature before loading inside the material is not the same, but during the simulation, constant temperature is used to simulate the experiment because it is assumed that temperature is homogenized after some holding time. Therefore to be close to the experiment, real distribution of the temperature through the specimen is needed before the mechanical loading. Thus, We present here a robust algorithm that allows the calculation of the temperature gradient within the specimen, thus representing a real temperature distribution within the specimen before deformation. Indeed, most numerical simulations consider a uniform temperature gradient which is not really the case because the surface and core temperatures of the specimen are not identical. Another feature that influences the mechanical properties of the specimen is recrystallization which strongly depends on the deformation conditions and the type of deformation like Upsetting, Cogging...etc. Indeed, Upsetting and Cogging are the stages where the greatest deformations are observed, and a lot of microstructural phenomena can be observed, like recrystallization, which requires in-depth characterization. Complete dynamic recrystallization plays an important role in the final grain size during the process and therefore helps to increase the mechanical properties of the final product. Thus, the identification of the conditions for the initiation of dynamic recrystallization is still relevant. Also, the temperature distribution within the sample and strain rate influence the recrystallization initiation. So the development of a technique allowing to predict the initiation of this recrystallization remains challenging. In this perspective, we propose here, in addition to the algorithm allowing to get the temperature distribution before the loading stage, an analytical model leading to determine the initiation of this recrystallization. These two techniques are implemented into the Abaqus finite element software via the UAMP and VUHARD subroutines for comparison with a simulation where an isothermal temperature is imposed. The Artificial Neural Network (ANN) model to describe the plastic behavior of the material is also implemented via the VUHARD subroutine. From the simulation, the temperature distribution inside the material and recrystallization initiation is properly predicted and compared to the literature models.

Keywords: dynamic recrystallization, finite element modeling, artificial neural network, numerical implementation

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Authors: Pan Long, Bi Dongjie, Li Xifeng, Xie Yongle

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The near-field synthetic aperture radar (SAR) imaging is an advanced nondestructive testing and evaluation (NDT&E) technique. This paper investigates the complex-valued signal processing related to the near-field SAR imaging system, where the measurement data turns out to be noncircular and improper, meaning that the complex-valued data is correlated to its complex conjugate. Furthermore, we discover that the degree of impropriety of the measurement data and that of the target image can be highly correlated in near-field SAR imaging. Based on these observations, A modified generalized sparse Bayesian learning algorithm is proposed, taking impropriety and noncircularity into account. Numerical results show that the proposed algorithm provides performance gain, with the help of noncircular assumption on the signals.

Keywords: complex-valued signal processing, synthetic aperture radar, 2-D radar imaging, compressive sensing, sparse Bayesian learning

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Authors: Jiahui Song

Abstract:

The use of very high electric fields (~ 100kV/cm or higher) with pulse durations in the nanosecond range has been a recent development. The electric pulses have been used as tools to generate electroporation which has many biomedical applications. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal gradients that drives for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. Different temperatures are assigned to various regions to simulate the appropriate temperature gradients. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. MD simulation shows no pore is formed in a 10-ns snapshot for a DPPC membrane set at a uniform temperature of 295 K after a 0.4 V/nm electric field is applied. A nano-sized pore is clearly seen in a 10-ns snapshot on the same geometry but with the top and bottom membrane surfaces kept at temperatures of 300 and 295 K, respectively. For the same applied electric field, the formation of nanopores is clearly demonstrated, but only in the presence of a temperature gradient. MD simulation results show enhanced electroporative effects arising from thermal gradients. The study suggests the temperature gradient is a secondary driver, with the electric field being the primary cause for electroporation.

Keywords: nanosecond, electroporation, thermal effects, molecular dynamics

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Authors: O. Acan, Y. Keskin

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In this study, we will carry out a comparative study between the reduced differential transform method, the adomian decomposition method, the variational iteration method and the homotopy analysis method. These methods are used in many fields of engineering. This is been achieved by handling a kind of 2-Dimensional and forth-order partial differential equations called the Kuramoto–Sivashinsky equations. Three numerical examples have also been carried out to validate and demonstrate efficiency of the four methods. Furthermost, it is shown that the reduced differential transform method has advantage over other methods. This method is very effective and simple and could be applied for nonlinear problems which used in engineering.

Keywords: reduced differential transform method, adomian decomposition method, variational iteration method, homotopy analysis method

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Authors: Cao Bin, Yuan Yi, Wang Qiang, Amor Abdelkader, Ali Reza Kamali, Diogo Montalvão

Abstract:

The study of the electrodynamic behavior of non-ferrous particles in time-varying magnetic fields is a promising area of research with wide applications, including recycling of non-ferrous metals, mechanical transmission, and space debris. The key technology for recovering non-ferrous metals is eddy current separation (ECS), which utilizes the eddy current force and torque to separate non-ferrous metals. ECS has several advantages, such as low energy consumption, large processing capacity, and no secondary pollution, making it suitable for processing various mixtures like electronic scrap, auto shredder residue, aluminum scrap, and incineration bottom ash. Improving the separation efficiency of mixtures with different particle sizes in ECS can create significant social and economic benefits. Our previous study investigated the influence of particle size on separation efficiency by combining numerical simulations and separation experiments. Pearson correlation analysis found a strong correlation between the eddy current force in simulations and the repulsion distance in experiments, which confirmed the effectiveness of our simulation model. The interaction effects between particle size and material type, rotational speed, and magnetic pole arrangement were examined. It offer valuable insights for the design and optimization of eddy current separators. The underlying mechanism behind the effect of particle size on separation efficiency was discovered by analyzing eddy current and field gradient. The results showed that the magnitude and distribution heterogeneity of eddy current and magnetic field gradient increased with particle size in eddy current separation. Based on this, we further found that increasing the curvature of magnetic field lines within particles could also increase the eddy current force, providing a optimized method to improving the separation efficiency of fine particles. By combining the results of the studies, a more systematic and comprehensive set of optimization guidelines can be proposed for mixtures with different particle size ranges. The separation efficiency of fine particles could be improved by increasing the rotational speed, curvature of magnetic field lines, and electrical conductivity/density of materials, as well as utilizing the eddy current torque. When designing an ECS, the particle size range of the target mixture should be investigated in advance, and the suitable parameters for separating the mixture can be fixed accordingly. In summary, these results can guide the design and optimization of ECS, and also expand the application areas for ECS.

Keywords: eddy current separation, particle size, numerical simulation, metal recovery

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Authors: Smriti, Ajeet Kumar

Abstract:

We present a variant of the Irving-Kirkwood procedure to obtain the microscopic expressions of the cross-section averaged continuum fields such as internal force and moment in one-dimensional nanostructures in the non-equilibrium setting. In one-dimensional continuum theories for slender bodies, we deal with quantities such as mass, linear momentum, angular momentum, and strain energy densities, all defined per unit length. These quantities are obtained by integrating the corresponding pointwise (per unit volume) quantities over the cross-section of the slender body. However, no well-defined cross-section exists for these nanostructures at finite temperature. We thus define the cross-section of a nanorod to be an infinite plane which is fixed in space even when time progresses and defines the above continuum quantities by integrating the pointwise microscopic quantities over this infinite plane. The method yields explicit expressions of both the potential and kinetic parts of the above quantities. We further specialize in these expressions for helically repeating one-dimensional nanostructures in order to use them in molecular dynamics study of extension, torsion, and bending of such nanostructures. As, the Irving-Kirkwood procedure does not yield expressions of stiffnesses, we resort to a thermodynamic equilibrium approach to obtain the expressions of axial force, twisting moment, bending moment, and the associated stiffnesses by taking the first and second derivatives of the Helmholtz free energy with respect to conjugate strain measures. The equilibrium approach yields expressions independent of kinetic terms. We then establish the equivalence of the expressions obtained using the two approaches. The derived expressions are used to understand the extension, torsion, and bending of single-walled carbon nanotubes at non-zero temperatures.

Keywords: thermoelasticity, molecular dynamics, one dimensional nanostructures, nanotube buckling

Procedia PDF Downloads 125