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.

MACHINE VISION FOR AUTOMATICVISUAL INSPECTION OF WOODENRAILWAY SLEEPERS USING UNSUPERVISED NEURAL NETWORKS

The motivation for this thesis work is the need for improving reliability of equipment and quality of service to railway passengers as well as a requirement for cost-effective and efficient condition maintenance management for rail transportation. This thesis work develops a fusion of various machine vision analysis methods to achieve high performance in automation of wooden rail track inspection.The condition monitoring in rail transport is done manually by a human operator where people rely on inference systems and assumptions to develop conclusions. The use of conditional monitoring allows maintenance to be scheduled, or other actions to be taken to avoid the consequences of failure, before the failure occurs. Manual or automated condition monitoring of materials in fields of public transportation like railway, aerial navigation, traffic safety, etc, where safety is of prior importance needs non-destructive testing (NDT).In general, wooden railway sleeper inspection is done manually by a human operator, by moving along the rail sleeper and gathering information by visual and sound analysis for examining the presence of cracks. Human inspectors working on lines visually inspect wooden rails to judge the quality of rail sleeper. In this project work the machine vision system is developed based on the manual visual analysis system, which uses digital cameras and image processing software to perform similar manual inspections. As the manual inspection requires much effort and is expected to be error prone sometimes and also appears difficult to discriminate even for a human operator by the frequent changes in inspected material. The machine vision system developed classifies the condition of material by examining individual pixels of images, processing them and attempting to develop conclusions with the assistance of knowledge bases and features.A pattern recognition approach is developed based on the methodological knowledge from manual procedure. The pattern recognition approach for this thesis work was developed and achieved by a non destructive testing method to identify the flaws in manually done condition monitoring of sleepers.In this method, a test vehicle is designed to capture sleeper images similar to visual inspection by human operator and the raw data for pattern recognition approach is provided from the captured images of the wooden sleepers. The data from the NDT method were further processed and appropriate features were extracted.The collection of data by the NDT method is to achieve high accuracy in reliable classification results. A key idea is to use the non supervised classifier based on the features extracted from the method to discriminate the condition of wooden sleepers in to either good or bad. Self organising map is used as classifier for the wooden sleeper classification.In order to achieve greater integration, the data collected by the machine vision system was made to interface with one another by a strategy called fusion. Data fusion was looked in at two different levels namely sensor-level fusion, feature- level fusion. As the goal was to reduce the accuracy of the human error on the rail sleeper classification as good or bad the results obtained by the feature-level fusion compared to that of the results of actual classification were satisfactory.

NDVI With Artificial Neural Networks For SRTM Elevation Model Improvement – Hydrological Model Application

Digital elevation model (DEM) plays a substantial role in hydrological study, from understanding the catchment characteristics, setting up a hydrological model to mapping the flood risk in the region. Depending on the nature of study and its objectives, high resolution and reliable DEM is often desired to set up a sound hydrological model. However, such source of good DEM is not always available and it is generally high-priced. Obtained through radar based remote sensing, Shuttle Radar Topography Mission (SRTM) is a publicly available DEM with resolution of 92m outside US. It is a great source of DEM where no surveyed DEM is available. However, apart from the coarse resolution, SRTM suffers from inaccuracy especially on area with dense vegetation coverage due to the limitation of radar signals not penetrating through canopy. This will lead to the improper setup of the model as well as the erroneous mapping of flood risk. This paper attempts on improving SRTM dataset, using Normalised Difference Vegetation Index (NDVI), derived from Visible Red and Near Infra-Red band obtained from Landsat with resolution of 30m, and Artificial Neural Networks (ANN). The assessment of the improvement and the applicability of this method in hydrology would be highlighted and discussed.

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

A Learning Function for Parameter Reduction in Spiking Neural Networks with Radial Basis Function

Spiking neural networks - networks that encode information in the timing of spikes - are arising as a new approach in the artificial neural networks paradigm, emergent from cognitive science. One of these new models is the pulsed neural network with radial basis function, a network able to store information in the axonal propagation delay of neurons. Learning algorithms have been proposed to this model looking for mapping input pulses into output pulses. Recently, a new method was proposed to encode constant data into a temporal sequence of spikes, stimulating deeper studies in order to establish abilities and frontiers of this new approach. However, a well known problem of this kind of network is the high number of free parameters - more that 15 - to be properly configured or tuned in order to allow network convergence. This work presents for the first time a new learning function for this network training that allow the automatic configuration of one of the key network parameters: the synaptic weight decreasing factor.

Wine classification by taste sensors made from ultra-thin films and using neural networks

This paper reports on a sensor array able to distinguish tastes and used to classify red wines. The array comprises sensing units made from Langmuir-Blodgett (LB) films of conducting polymers and lipids and layer-by-layer (LBL) films from chitosan deposited onto gold interdigitated electrodes. Using impedance spectroscopy as the principle of detection, we show that distinct clusters can be identified in principal component analysis (PCA) plots for six types of red wine. Distinction can be made with regard to vintage, vineyard and brands of the red wine. Furthermore, if the data are treated with artificial neural networks (ANNs), this artificial tongue can identify wine samples stored under different conditions. This is illustrated by considering 900 wine samples, obtained with 30 measurements for each of the five bottles of the six wines, which could be recognised with 100% accuracy using the algorithms Standard Backpropagation and Backpropagation momentum in the ANNs. (C) 2003 Elsevier B.V. All rights reserved.

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.

Multidimensional polynomial powers of sigmoid (PPS) Wavelet neural networks

Wavelet functions have been used as the activation function in feedforward neural networks. An abundance of R&D has been produced on wavelet neural network area. Some successful algorithms and applications in wavelet neural network have been developed and reported in the literature. However, most of the aforementioned reports impose many restrictions in the classical backpropagation algorithm, such as low dimensionality, tensor product of wavelets, parameters initialization, and, in general, the output is one dimensional, etc. In order to remove some of these restrictions, a family of polynomial wavelets generated from powers of sigmoid functions is presented. We described how a multidimensional wavelet neural networks based on these functions can be constructed, trained and applied in pattern recognition tasks. As an example of application for the method proposed, it is studied the exclusive-or (XOR) problem.

Modeling and analysis of artificial neural networks applied in operations research

Artificial neural networks are dynamic systems consisting of highly interconnected and parallel nonlinear processing elements. Systems based on artificial neural networks have high computational rates due to the use of a massive number of these computational elements. Neural networks with feedback connections provide a computing model capable of solving a rich class of optimization problems. In this paper, a modified Hopfield network is developed for solving problems related to operations research. The internal parameters of the network are obtained using the valid-subspace technique. Simulated examples are presented as an illustration of the proposed approach. Copyright (C) 2000 IFAC.

A novel approach based on recurrent neural networks applied to nonlinear systems optimization

This paper presents an efficient approach based on recurrent neural network for solving nonlinear optimization. More specifically, a modified Hopfield network is developed and its internal parameters are computed using the valid subspace technique. These parameters guarantee the convergence of the network to the equilibrium points that represent an optimal feasible solution. The main advantage of the developed network is that it treats optimization and constraint terms in different stages with no interference with each other. Moreover, the proposed approach does not require specification of penalty and weighting parameters for its initialization. A study of the modified Hopfield model is also developed to analyze its stability and convergence. Simulation results are provided to demonstrate the performance of the proposed neural network. (c) 2005 Elsevier B.V. All rights reserved.

Artificial neural networks applied in study of atmospheric parameters to high voltage substations concerning lightning

This gaper demonstrates that artificial neural networks can be used effectively for estimation of parameters related to study of atmospheric conditions to high voltage substations design. Specifically, the neural networks are used to compute the variation of electrical field intensity and critical disruptive voltage in substations taking into account several atmospheric factors, such as pressure, temperature, humidity, so on. Examples of simulation of tests are presented to validate the proposed approach. The results that were obtained by experimental evidences and numerical simulations allowed the verification of the influence of the atmospheric conditions on design of substations concerning lightning.

Using neural networks for estimation of aquifer dynamical behavior

The systems of water distribution from groundwater wells can be monitored using the changes observed on its dynamical behavior. In this paper, artificial neural networks are used to estimate the depth of the dynamical water level of groundwater wells in relation to water flow, operation time and rest time. Simulation results are presented to demonstrate the validity of the proposed approach. These results have shown that artificial neural networks can be effectively used for the identification and estimation of parameters related to systems of water distribution.