A neural networks study of quinone compounds with trypanocidal activity

This work investigates neural network models for predicting the trypanocidal activity of 28 quinone compounds. Artificial neural networks (ANN), such as multilayer perceptrons (MLP) and Kohonen models, were employed with the aim of modeling the nonlinear relationship between quantum and molecular descriptors and trypanocidal activity. The calculated descriptors and the principal components were used as input to train neural network models to verify the behavior of the nets. The best model for both network models (MLP and Kohonen) was obtained with four descriptors as input. The descriptors were T(5) (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors provide information on the kind of interaction that occurs between the compounds and the biological receptor. Both neural network models used here can predict the trypanocidal activity of the quinone compounds with good agreement, with low errors in the testing set and a high correctness rate. Thanks to the nonlinear model obtained from the neural network models, we can conclude that electronic and structural properties are important factors in the interaction between quinone compounds that exhibit trypanocidal activity and their biological receptors. The final ANN models should be useful in the design of novel trypanocidal quinones having improved potency.

Artificial Neural Networks and the Study of the Psychoactivity of Cannabinoid Compounds

Cannabinoid compounds have widely been employed because of its medicinal and psychotropic properties. These compounds are isolated from Cannabis sativa (or marijuana) and are used in several medical treatments, such as glaucoma, nausea associated to chemotherapy, pain and many other situations. More recently, its use as appetite stimulant has been indicated in patients with cachexia or AIDS. In this work, the influence of several molecular descriptors on the psychoactivity of 50 cannabinoid compounds is analyzed aiming one obtain a model able to predict the psychoactivity of new cannabinoids. For this purpose, initially, the selection of descriptors was carried out using the Fisher`s weight, the correlation matrix among the calculated variables and principal component analysis. From these analyses, the following descriptors have been considered more relevant: E(LUMO) (energy of the lowest unoccupied molecular orbital), Log P (logarithm of the partition coefficient), VC4 (volume of the substituent at the C4 position) and LP1 (Lovasz-Pelikan index, a molecular branching index). To follow, two neural network models were used to construct a more adequate model for classifying new cannabinoid compounds. The first model employed was multi-layer perceptrons, with algorithm back-propagation, and the second model used was the Kohonen network. The results obtained from both networks were compared and showed that both techniques presented a high percentage of correctness to discriminate psychoactive and psychoinactive compounds. However, the Kohonen network was superior to multi-layer perceptrons.

Prediction of stress-strain behaviors in steels using an integrated constitutive, FEM and ANN model

Austenitic steels with a carbon content of 0.0037 to 0.79 wt% C are torsion tested and modeled using a physically based constitutive model and an Integrated Phenomenological and Artificial neural Network (IPANN) model. The prediction of both the constitutive and IPANN models on steel 0.017 wt% C is then evaluated using a finite element (FEM) code ABAQUS with different reduction in the thickness after rolling through one roll stand. It is found that during the rolling process, the prediction accuracy of the reaction force from FEM simulation for both constitutive and IPANN models depends on the strain achieved (average reduction in thickness). By integrating FEM into IPANN model and introducing the product of strain and stress as an input of the ANN model, the accuracy of this integrated FEM and IPANN model is higher than either the constitutive or IPANN model.

Predicting the distribution of discrete spatial events using artificial neural networks

Although the development of geographic information system (GIS) technology and digital data manipulation techniques has enabled practitioners in the geographical and geophysical sciences to make more efficient use of resource information, many of the methods used in forming spatial prediction models are still inherently based on traditional techniques of map stacking in which layers of data are combined under the guidance of a theoretical domain model. This paper describes a data-driven approach by which Artificial Neural Networks (ANNs) can be trained to represent a function characterising the probability that an instance of a discrete event, such as the presence of a mineral deposit or the sighting of an endangered animal species, will occur over some grid element of the spatial area under consideration. A case study describes the application of the technique to the task of mineral prospectivity mapping in the Castlemaine region of Victoria using a range of geological, geophysical and geochemical input variables. Comparison of the maps produced using neural networks with maps produced using a density estimation-based technique demonstrates that the maps can reliably be interpreted as representing probabilities. However, while the neural network model and the density estimation-based model yield similar results under an appropriate choice of values for the respective parameters, the neural network approach has several advantages, especially in high dimensional input spaces.

Mixed transfer function neural networks for knowledge acquistition

Modeling helps to understand and predict the outcome of complex systems. Inductive modeling methodologies are beneficial for modeling the systems where the uncertainties involved in the system do not permit to obtain an accurate physical model. However inductive models, like artificial neural networks (ANNs), may suffer from a few drawbacks involving over-fitting and the difficulty to easily understand the model itself. This can result in user reluctance to accept the model or even complete rejection of the modeling results. Thus, it becomes highly desirable to make such inductive models more comprehensible and to automatically determine the model complexity to avoid over-fitting. In this paper, we propose a novel type of ANN, a mixed transfer function artificial neural network (MTFANN), which aims to improve the complexity fitting and comprehensibility of the most popular type of ANN (MLP - a Multilayer Perceptron).

Application of an adaptive neural network with symbolic rule extraction to fault detection and diagnosis in a power generation plant

Artificial neural networks have a good potential to be employed for fault diagnosis and condition monitoring problems in complex processes. In this paper, the applicability of the fuzzy ARTMAP (FAM) neural network as an intelligent learning system for fault detection and diagnosis in a power generation plant is described. The process under scrutiny is the circulating water (CW) system, with specific attention to the conditions of heat transfer and tube blockage in the CW system. A series of experiments has been conducted systematically to investigate the effectiveness of FAM in fault detection and diagnosis tasks. In addition, a set of domain rules has been extracted from the trained FAM network so that its predictions can be explained and justified. The outcomes demonstrate the benefits of employing FAM as an intelligent fault detection and diagnosis tool with an explanatory capability for monitoring and diagnosing complex processes in power generation plants.

Accurate modeling of low actuation voltage RFMEMS switches using artificial neural networks

This paper presents a fast and accurate method for extracting the scattering parameters of a RF MEMS switch by using its essential parameters. A neural network is developed for parametric modeling of the switch. The essential parameters of the switch are analyzed in terms of its return loss and isolation with variation of its geometrical component values. Simulation results show that the proposed approach can be used to accurately model the RF characteristics of RF-MEMS switches. The results show good agreement between the neural network prediction and electromagnetic simulations.

Development of a speaker recognition system using wavelets and artificial neural networks

This paper addresses the problem of speaker recognition from speech signals. The study focuses on the development of a speaker recognition system comprising two modules: a wavelet-based feature extractor, and a neural-network-based classifier. We have conducted a number of experiments to investigate the applicability of Discrete Wavelet Transform (D WT) in extracting discriminative features from the speech signals, and have examined various models from the Adaptive Resonance Theory (ART) family of neural networks in classijjing the extracted features. The results indicate that DWT could be a potential feature extraction tool for speaker recognition. In addition, the ART-based classijiers have yielded very promising recognition accuracy at more than 81%.

Variance-covariance based weighing for neural network ensembles

Neural network (NN) is a popular artificial intelligence technique for solving complicated problems due to their inherent capabilities. However generalization in NN can be harmed by a number of factors including parameter's initialization, inappropriate network topology and setting parameters of the training process itself. Forecast combinations of NN models have the potential for improved generalization and lower training time. A weighted averaging based on Variance-Covariance method that assigns greater weight to the forecasts producing lower error, instead of equal weights is practiced in this paper. While implementing the method, combination of forecasts is done with all candidate models in one experiment and with the best selected models in another experiment. It is observed during the empirical analysis that forecasting accuracy is improved by combining the best individual NN models. Another finding of this study is that reducing the number of NN models increases the diversity and, hence, accuracy.

An improved Gbest guided artificial bee colony (IGGABC) algorithm for classification and prediction tasks

Artificial Neural Networks (ANN) performance depends on network topology, activation function, behaviors of data, suitable synapse's values and learning algorithms. Many existing works used different learning algorithms to train ANN for getting high performance. Artificial Bee Colony (ABC) algorithm is one of the latest successfully Swarm Intelligence based technique for training Multilayer Perceptron (MLP). Normally Gbest Guided Artificial Bee Colony (GGABC) algorithm has strong exploitation process for solving mathematical problems, however the poor exploration creates problems like slow convergence and trapping in local minima. In this paper, the Improved Gbest Guided Artificial Bee Colony (IGGABC) algorithm is proposed for finding global optima. The proposed IGGABC algorithm has strong exploitation and exploration processes. The experimental results show that IGGABC algorithm performs better than that standard GGABC, BP and ABC algorithms for Boolean data classification and time-series prediction tasks.

A modified fuzzy min-max neural network for data clustering and its application to power quality monitoring

When no prior knowledge is available, clustering is a useful technique for categorizing data into meaningful groups or clusters. In this paper, a modified fuzzy min-max (MFMM) clustering neural network is proposed. Its efficacy for tackling power quality monitoring tasks is demonstrated. A literature review on various clustering techniques is first presented. To evaluate the proposed MFMM model, a performance comparison study using benchmark data sets pertaining to clustering problems is conducted. The results obtained are comparable with those reported in the literature. Then, a real-world case study on power quality monitoring tasks is performed. The results are compared with those from the fuzzy c-means and k-means clustering methods. The experimental outcome positively indicates the potential of MFMM in undertaking data clustering tasks and its applicability to the power systems domain.

Application of multivariable control using artificial neural networks in a debutanizer distillation column

LOPES, Jose Soares Batista et al. Application of multivariable control using artificial neural networks in a debutanizer distillation column.In: INTERNATIONAL CONGRESS OF MECHANICAL ENGINEERING - COBEM, 19, 5-9 nov. 2007, Brasilia. Anais... Brasilia, 2007

Identificação não linear usando uma rede fuzzy wavelet neural network modificada

In last decades, neural networks have been established as a major tool for the identification of nonlinear systems. Among the various types of networks used in identification, one that can be highlighted is the wavelet neural network (WNN). This network combines the characteristics of wavelet multiresolution theory with learning ability and generalization of neural networks usually, providing more accurate models than those ones obtained by traditional networks. An extension of WNN networks is to combine the neuro-fuzzy ANFIS (Adaptive Network Based Fuzzy Inference System) structure with wavelets, leading to generate the Fuzzy Wavelet Neural Network - FWNN structure. This network is very similar to ANFIS networks, with the difference that traditional polynomials present in consequent of this network are replaced by WNN networks. This paper proposes the identification of nonlinear dynamical systems from a network FWNN modified. In the proposed structure, functions only wavelets are used in the consequent. Thus, it is possible to obtain a simplification of the structure, reducing the number of adjustable parameters of the network. To evaluate the performance of network FWNN with this modification, an analysis of network performance is made, verifying advantages, disadvantages and cost effectiveness when compared to other existing FWNN structures in literature. The evaluations are carried out via the identification of two simulated systems traditionally found in the literature and a real nonlinear system, consisting of a nonlinear multi section tank. Finally, the network is used to infer values of temperature and humidity inside of a neonatal incubator. The execution of such analyzes is based on various criteria, like: mean squared error, number of training epochs, number of adjustable parameters, the variation of the mean square error, among others. The results found show the generalization ability of the modified structure, despite the simplification performed

Comparative study between RBF and radial-PPS neural networks

The study of function approximation is motivated by the human limitation and inability to register and manipulate with exact precision the behavior variations of the physical nature of a phenomenon. These variations are referred to as signals or signal functions. Many real world problem can be formulated as function approximation problems and from the viewpoint of artificial neural networks these can be seen as the problem of searching for a mapping that establishes a relationship from an input space to an output space through a process of network learning. Several paradigms of artificial neural networks (ANN) exist. Here we will be investigated a comparative of the ANN study of RBF with radial Polynomial Power of Sigmoids (PPS) in function approximation problems. Radial PPS are functions generated by linear combination of powers of sigmoids functions. The main objective of this paper is to show the advantages of the use of the radial PPS functions in relationship traditional RBF, through adaptive training and ridge regression techniques.