Search results for "Linea"

Biodegradability Prediction of Fragrant Molecules by Molecular Topology

2016

Biodegradability is a key property in the development of safer fragrances. In this work we present a green methodology for its preliminary assessment. The structure of various fragrant molecules is characterized by computing a large set of topological indices. Those relevant to biodegradability are selected by means of a hybrid stepwise selection method to build a linear classifier. This model is compared with a more complex artificial neural network trained with the indices previously found. After validation, the models show promise for time and cost reduction in the development of new, safer fragrances. The methodology presented could easily be adapted to many quasi-big data problems in R…

Modelling and prediction of retention in high-performance liquid chromatography by using neural networks

1995

Multi-layer feed-forward neural networks trained with an error back-propagation algorithm have been used to model retention behaviour of liquid chromatography as a function of the composition of the mobile phases. Conventional hydro-organic and micellar mobile phases were considered. Accurate retention modelling and prediction have been achieved using mobile phases defined by two, three and four parameters. With micellar mobile phases, the parameters involved included the concentrations of surfactant and organic modifier, pH and temperature. It is shown that neural networks provide a competitive tool to model varied inherent nonlinear relationships of retention behaviour with respect to the…

Artificial Neural Networks and Linear Discriminant Analysis:  A Valuable Combination in the Selection of New Antibacterial Compounds

2004

A set of topological descriptors has been used to discriminate between antibacterial and nonantibacterial drugs. Topological descriptors are simple integers calculated from the molecular structure represented in SMILES format. The methods used for antibacterial activity discrimination were linear discriminant analysis (LDA) and artificial neural networks of a multilayer perceptron (MLP) type. The following plot frequency distribution diagrams were used: a function of the number of drugs within a value interval of the discriminant function and the output value of the neural network versus these values. Pharmacological distribution diagrams (PDD) were used as a visualizing technique for the i…

Classical Training Methods

2006

This chapter reviews classical training methods for multilayer neural networks. These methods are widely used for classification and function modelling tasks. Nevertheless, they show a number of flaws or drawbacks that should be addressed in the development of such systems. They work by searching the minimum of an error function which defines the optimal behaviour of the neural network. Different standard problems are used to show the capabilities of these models; in particular, we have benchmarked the algorithms in a nonlinear classification problem and in three function modelling problems.

Multiple criteria assessment of methods for forecasting building thermal energy demand

2020

Abstract Nowadays worldwide directives have focused the attention on improving energy efficiency in the building sector. The research of models able to predict the energy consumption from the first design and energy planning phase is conducted to improve building sustainability. Use of traditional forecasting tools for building thermal energy demand tends to encounter difficulties relevant to the amount of data required, implementation of the models, computational costs and inability to generalize the output. Therefore, many studies focused on the research and development of alternative resolution methods, but the choice of the most convenient is not clear and simple. Single comparison of s…

Unbiased sensitivity analysis and pruning techniques in neural networks for surface ozone modelling

2005

Abstract This paper presents the use of artificial neural networks (ANNs) for surface ozone modelling. Due to the usual non-linear nature of problems in ecology, the use of ANNs has proven to be a common practice in this field. Nevertheless, few efforts have been made to acquire knowledge about the problems by analysing the useful, but often complex, input–output mapping performed by these models. In fact, researchers are not only interested in accurate methods but also in understandable models. In the present paper, we propose a methodology to extract the governing rules of trained ANN which, in turn, yields simplified models by using unbiased sensitivity and pruning techniques. Our propos…

Optimal Pruned K-Nearest Neighbors: OP-KNN Application to Financial Modeling

2008

The paper proposes a methodology called OP-KNN, which builds a one hidden-layer feed forward neural network, using nearest neighbors neurons with extremely small computational time. The main strategy is to select the most relevant variables beforehand, then to build the model using KNN kernels. Multi-response sparse regression (MRSR) is used as the second step in order to rank each k-th nearest neighbor and finally as a third step leave-one-out estimation is used to select the number of neighbors and to estimate the generalization performances. This new methodology is tested on a toy example and is applied to financial modeling.

Semi-Supervised Support Vector Biophysical Parameter Estimation

2008

Two kernel-based methods for semi-supervised regression are presented. The methods rely on building a graph or hypergraph Laplacian with both the labeled and unlabeled data, which is further used to deform the training kernel matrix. The deformed kernel is then used for support vector regression (SVR). The semi-supervised SVR methods are sucessfully tested in LAI estimation and ocean chlorophyll concentration prediction from remotely sensed images.

Classification of Satellite Images with Regularized AdaBoosting of RBF Neural Networks

2008

Crowdsourced analysis of fungal growth and branching on microfluidic platforms

2021

Fungal hyphal growth and branching are essential traits that allow fungi to spread and proliferate in many environments. This sustained growth is essential for a myriad of applications in health, agriculture, and industry. However, comparisons between different fungi are difficult in the absence of standardized metrics. Here, we used a microfluidic device featuring four different maze patterns to compare the growth velocity and branching frequency of fourteen filamentous fungi. These measurements result from the collective work of several labs in the form of a competition named the “Fungus Olympics.” The competing fungi included five ascomycete species (ten strains total), two basidiomycete…