Automatic learning for the classification of chemical reactions and in statistical thermodynamics

This Thesis describes the application of automatic learning methods for a) the classification of organic and metabolic reactions, and b) the mapping of Potential Energy Surfaces(PES). The classification of reactions was approached with two distinct methodologies: a representation of chemical reactions based on NMR data, and a representation of chemical reactions from the reaction equation based on the physico-chemical and topological features of chemical bonds. NMR-based classification of photochemical and enzymatic reactions. Photochemical and metabolic reactions were classified by Kohonen Self-Organizing Maps (Kohonen SOMs) and Random Forests (RFs) taking as input the difference between the 1H NMR spectra of the products and the reactants. The development of such a representation can be applied in automatic analysis of changes in the 1H NMR spectrum of a mixture and their interpretation in terms of the chemical reactions taking place. Examples of possible applications are the monitoring of reaction processes, evaluation of the stability of chemicals, or even the interpretation of metabonomic data. A Kohonen SOM trained with a data set of metabolic reactions catalysed by transferases was able to correctly classify 75% of an independent test set in terms of the EC number subclass. Random Forests improved the correct predictions to 79%. With photochemical reactions classified into 7 groups, an independent test set was classified with 86-93% accuracy. The data set of photochemical reactions was also used to simulate mixtures with two reactions occurring simultaneously. Kohonen SOMs and Feed-Forward Neural Networks (FFNNs) were trained to classify the reactions occurring in a mixture based on the 1H NMR spectra of the products and reactants. Kohonen SOMs allowed the correct assignment of 53-63% of the mixtures (in a test set). Counter-Propagation Neural Networks (CPNNs) gave origin to similar results. The use of supervised learning techniques allowed an improvement in the results. They were improved to 77% of correct assignments when an ensemble of ten FFNNs were used and to 80% when Random Forests were used. This study was performed with NMR data simulated from the molecular structure by the SPINUS program. In the design of one test set, simulated data was combined with experimental data. The results support the proposal of linking databases of chemical reactions to experimental or simulated NMR data for automatic classification of reactions and mixtures of reactions. Genome-scale classification of enzymatic reactions from their reaction equation. The MOLMAP descriptor relies on a Kohonen SOM that defines types of bonds on the basis of their physico-chemical and topological properties. The MOLMAP descriptor of a molecule represents the types of bonds available in that molecule. The MOLMAP descriptor of a reaction is defined as the difference between the MOLMAPs of the products and the reactants, and numerically encodes the pattern of bonds that are broken, changed, and made during a chemical reaction. The automatic perception of chemical similarities between metabolic reactions is required for a variety of applications ranging from the computer validation of classification systems, genome-scale reconstruction (or comparison) of metabolic pathways, to the classification of enzymatic mechanisms. Catalytic functions of proteins are generally described by the EC numbers that are simultaneously employed as identifiers of reactions, enzymes, and enzyme genes, thus linking metabolic and genomic information. Different methods should be available to automatically compare metabolic reactions and for the automatic assignment of EC numbers to reactions still not officially classified. In this study, the genome-scale data set of enzymatic reactions available in the KEGG database was encoded by the MOLMAP descriptors, and was submitted to Kohonen SOMs to compare the resulting map with the official EC number classification, to explore the possibility of predicting EC numbers from the reaction equation, and to assess the internal consistency of the EC classification at the class level. A general agreement with the EC classification was observed, i.e. a relationship between the similarity of MOLMAPs and the similarity of EC numbers. At the same time, MOLMAPs were able to discriminate between EC sub-subclasses. EC numbers could be assigned at the class, subclass, and sub-subclass levels with accuracies up to 92%, 80%, and 70% for independent test sets. The correspondence between chemical similarity of metabolic reactions and their MOLMAP descriptors was applied to the identification of a number of reactions mapped into the same neuron but belonging to different EC classes, which demonstrated the ability of the MOLMAP/SOM approach to verify the internal consistency of classifications in databases of metabolic reactions. RFs were also used to assign the four levels of the EC hierarchy from the reaction equation. EC numbers were correctly assigned in 95%, 90%, 85% and 86% of the cases (for independent test sets) at the class, subclass, sub-subclass and full EC number level,respectively. Experiments for the classification of reactions from the main reactants and products were performed with RFs - EC numbers were assigned at the class, subclass and sub-subclass level with accuracies of 78%, 74% and 63%, respectively. In the course of the experiments with metabolic reactions we suggested that the MOLMAP / SOM concept could be extended to the representation of other levels of metabolic information such as metabolic pathways. Following the MOLMAP idea, the pattern of neurons activated by the reactions of a metabolic pathway is a representation of the reactions involved in that pathway - a descriptor of the metabolic pathway. This reasoning enabled the comparison of different pathways, the automatic classification of pathways, and a classification of organisms based on their biochemical machinery. The three levels of classification (from bonds to metabolic pathways) allowed to map and perceive chemical similarities between metabolic pathways even for pathways of different types of metabolism and pathways that do not share similarities in terms of EC numbers. Mapping of PES by neural networks (NNs). In a first series of experiments, ensembles of Feed-Forward NNs (EnsFFNNs) and Associative Neural Networks (ASNNs) were trained to reproduce PES represented by the Lennard-Jones (LJ) analytical potential function. The accuracy of the method was assessed by comparing the results of molecular dynamics simulations (thermal, structural, and dynamic properties) obtained from the NNs-PES and from the LJ function. The results indicated that for LJ-type potentials, NNs can be trained to generate accurate PES to be used in molecular simulations. EnsFFNNs and ASNNs gave better results than single FFNNs. A remarkable ability of the NNs models to interpolate between distant curves and accurately reproduce potentials to be used in molecular simulations is shown. The purpose of the first study was to systematically analyse the accuracy of different NNs. Our main motivation, however, is reflected in the next study: the mapping of multidimensional PES by NNs to simulate, by Molecular Dynamics or Monte Carlo, the adsorption and self-assembly of solvated organic molecules on noble-metal electrodes. Indeed, for such complex and heterogeneous systems the development of suitable analytical functions that fit quantum mechanical interaction energies is a non-trivial or even impossible task. The data consisted of energy values, from Density Functional Theory (DFT) calculations, at different distances, for several molecular orientations and three electrode adsorption sites. The results indicate that NNs require a data set large enough to cover well the diversity of possible interaction sites, distances, and orientations. NNs trained with such data sets can perform equally well or even better than analytical functions. Therefore, they can be used in molecular simulations, particularly for the ethanol/Au (111) interface which is the case studied in the present Thesis. Once properly trained, the networks are able to produce, as output, any required number of energy points for accurate interpolations.

Automatic tunning of Okumura-Hata model on railway communications

This paper presents the Genetic Algorithms (GA) as an efficient solution for the Okumura-Hata prediction model tuning on railways communications. A method for modelling the propagation model tuning parameters was presented. The algorithm tuning and validation were based on real networks measurements carried out on four different propagation scenarios and several performance indicators were used. It was shown that the proposed GA is able to produce significant improvements over the original model. The algorithm developed is currently been used on real GSM-R network planning process for an enhanced resources usage.

Fatty liver automatic diagnosis from ultrasound images

In this paper an automatic classification algorithm is proposed for the diagnosis of the liver steatosis, also known as, fatty liver, from ultrasound images. The features, automatically extracted from the ultrasound images used by the classifier, are basically the ones used by the physicians in the diagnosis of the disease based on visual inspection of the ultrasound images. The main novelty of the method is the utilization of the speckle noise that corrupts the ultrasound images to compute textural features of the liver parenchyma relevant for the diagnosis. The algorithm uses the Bayesian framework to compute a noiseless image, containing anatomic and echogenic information of the liver and a second image containing only the speckle noise used to compute the textural features. The classification results, with the Bayes classifier using manually classified data as ground truth show that the automatic classifier reaches an accuracy of 95% and a 100% of sensitivity.

Automatic sleep apnea detection and sleep classification using the ECG and the SpO2 signals

Dissertation for a Masters Degree in Computer and Electronic Engineering

The contribution of multitemporal information from multispectral satellite images for automatic land cover classification at the national scale

Thesis submitted to the Instituto Superior de Estatística e Gestão de Informação da Universidade Nova de Lisboa in partial fulfillment of the requirements for the Degree of Doctor of Philosophy in Information Management – Geographic Information Systems

Unsupervised automatic music genre classification

Trabalho apresentado no âmbito do Mestrado em Engenharia Informática, como requisito parcial para obtenção do grau de Mestre em Engenharia Informática

Automatic cymbal classification

Dissertação apresentada na Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa para a obtenção do grau de Mestre em Engenharia Informática

Automatic Electricity Markets Data Extraction for Realistic Multi-agent Simulations

Electricity markets worldwide suffered profound transformations. The privatization of previously nationally owned systems; the deregulation of privately owned systems that were regulated; and the strong interconnection of national systems, are some examples of such transformations [1, 2]. In general, competitive environments, as is the case of electricity markets, require good decision-support tools to assist players in their decisions. Relevant research is being undertaken in this field, namely concerning player modeling and simulation, strategic bidding and decision-support.

An automatic tool to Extract, Transform and Load data from real electricity markets

The study of Electricity Markets operation has been gaining an increasing importance in the last years, as result of the new challenges that the restructuring produced. Currently, lots of information concerning Electricity Markets is available, as market operators provide, after a period of confidentiality, data regarding market proposals and transactions. These data can be used as source of knowledge, to define realistic scenarios, essential for understanding and forecast Electricity Markets behaviour. The development of tools able to extract, transform, store and dynamically update data, is of great importance to go a step further into the comprehension of Electricity Markets and the behaviour of the involved entities. In this paper we present an adaptable tool capable of downloading, parsing and storing data from market operators’ websites, assuring actualization and reliability of stored data.

Sistema de apoio à navegação baseado em automatic identification system

Dissertação de Mestrado Integrado em Engenharia Electrotécnica e Computadores

Automatic musical instrument recognition for multimedia indexing

Trabalho apresentado no âmbito do Mestrado em Engenharia Informática, como requisito parcial para obtenção do grau de Mestre em Engenharia Informática

Automatic syllabification for danish text-to-speech systems

In this paper, a rule-based automatic syllabifier for Danish is described using the Maximal Onset Principle. Prior success rates of rule-based methods applied to Portuguese and Catalan syllabification modules were on the basis of this work. The system was implemented and tested using a very small set of rules. The results gave rise to 96.9% and 98.7% of word accuracy rate, contrary to our initial expectations, being Danish a language with a complex syllabic structure and thus difficult to be rule-driven. Comparison with data-driven syllabification system using artificial neural networks showed a higher accuracy rate of the former system.

An automatic voice pleasantness classification system based on prosodic and acoustic patterns of voice preference

In the last few years the number of systems and devices that use voice based interaction has grown significantly. For a continued use of these systems the interface must be reliable and pleasant in order to provide an optimal user experience. However there are currently very few studies that try to evaluate how good is a voice when the application is a speech based interface. In this paper we present a new automatic voice pleasantness classification system based on prosodic and acoustic patterns of voice preference. Our study is based on a multi-language database composed by female voices. In the objective performance evaluation the system achieved a 7.3% error rate.

Automatic Small Bowel Tumor Diagnosis by Using Multi-Scale Wavelet-Based Analysis in Wireless Capsule Endoscopy Images

BACKGROUND: Wireless capsule endoscopy has been introduced as an innovative, non-invasive diagnostic technique for evaluation of the gastrointestinal tract, reaching places where conventional endoscopy is unable to. However, the output of this technique is an 8 hours video, whose analysis by the expert physician is very time consuming. Thus, a computer assisted diagnosis tool to help the physicians to evaluate CE exams faster and more accurately is an important technical challenge and an excellent economical opportunity. METHOD: The set of features proposed in this paper to code textural information is based on statistical modeling of second order textural measures extracted from co-occurrence matrices. To cope with both joint and marginal non-Gaussianity of second order textural measures, higher order moments are used. These statistical moments are taken from the two-dimensional color-scale feature space, where two different scales are considered. Second and higher order moments of textural measures are computed from the co-occurrence matrices computed from images synthesized by the inverse wavelet transform of the wavelet transform containing only the selected scales for the three color channels. The dimensionality of the data is reduced by using Principal Component Analysis. RESULTS: The proposed textural features are then used as the input of a classifier based on artificial neural networks. Classification performances of 93.1% specificity and 93.9% sensitivity are achieved on real data. These promising results open the path towards a deeper study regarding the applicability of this algorithm in computer aided diagnosis systems to assist physicians in their clinical practice.