APPLICATIONS OF ARTIFICIAL-INTELLIGENCE IN ORGANIC-CHEMISTRY .17. NEW PROGRAMS IN THE SISTEMAT PROJECT

This work describes the new improvements of the SISTEMAT project, one system for structural elucidation mainly in the field of Natural Products Chemistry. Some examples of the resolution of problems using C-13 Nuclear Magnetic Resonance and Mass Spectroscopy are given. Programs to discover new heuristic rules for structure generation are discussed. The data base contains about 10000 C-13 NMR spectra.

Combining artificial intelligence and human problem solving: Proposing a new architecture for ITS's

This paper shows a comparative study between the Artificial Intelligence Problem Solving and the Human Problem Solving. The study is based on the solution by many ways of problems proposed via multiple-choice questions. General techniques used by humans to solve this kind of problems are grouped in blocks and each block is divided in steps. A new architecture for ITS - Intelligent Tutoring System is proposed to support experts' knowledge representation and novices' activities. Problems are represented by a text and feasible answers with particular meaning and form, to be rigorously analyzed by the solver to find the right one. Paths through a conceptual space of states represent each right solution.

Fuzzy distributed artificial intelligence systems

In this paper, we introduce a DAI approach called hereinafter Fuzzy Distributed Artificial Intelligence (FDAI). Through the use of fuzzy logic, we have been able to develop mechanisms that we feel may effectively improve current DAI systems, giving much more flexibility and providing the subsidies which a formal theory can bring. The appropriateness of the FDAI approach is explored in an important application, a fuzzy distributed traffic-light control system, where we have been able to aggregate and study several issues concerned with fuzzy and distributed artificial intelligence. We also present a number of current research directions necessary to develop the FDAI approach more fully.

Remote phenology: Applying machine learning to detect phenological patterns in a cerrado savanna

Plant phenology has gained importance in the context of global change research, stimulating the development of new technologies for phenological observation. Digital cameras have been successfully used as multi-channel imaging sensors, providing measures of leaf color change information (RGB channels), or leafing phenological changes in plants. We monitored leaf-changing patterns of a cerrado-savanna vegetation by taken daily digital images. We extract RGB channels from digital images and correlated with phenological changes. Our first goals were: (1) to test if the color change information is able to characterize the phenological pattern of a group of species; and (2) to test if individuals from the same functional group may be automatically identified using digital images. In this paper, we present a machine learning approach to detect phenological patterns in the digital images. Our preliminary results indicate that: (1) extreme hours (morning and afternoon) are the best for identifying plant species; and (2) different plant species present a different behavior with respect to the color change information. Based on those results, we suggest that individuals from the same functional group might be identified using digital images, and introduce a new tool to help phenology experts in the species identification and location on-the-ground. ©2012 IEEE.

The assessment of the quality of sugar using electronic tongue and machine learning algorithms

The correct classification of sugar according to its physico-chemical characteristics directly influences the value of the product and its acceptance by the market. This study shows that using an electronic tongue system along with established techniques of supervised learning leads to the correct classification of sugar samples according to their qualities. In this paper, we offer two new real, public and non-encoded sugar datasets whose attributes were automatically collected using an electronic tongue, with and without pH controlling. Moreover, we compare the performance achieved by several established machine learning methods. Our experiments were diligently designed to ensure statistically sound results and they indicate that k-nearest neighbors method outperforms other evaluated classifiers and, hence, it can be used as a good baseline for further comparison. © 2012 IEEE.

Applying machine learning based on multiscale classifiers to detect remote phenology patterns in Cerrado savanna trees

Plant phenology is one of the most reliable indicators of species responses to global climate change, motivating the development of new technologies for phenological monitoring. Digital cameras or near remote systems have been efficiently applied as multi-channel imaging sensors, where leaf color information is extracted from the RGB (Red, Green, and Blue) color channels, and the changes in green levels are used to infer leafing patterns of plant species. In this scenario, texture information is a great ally for image analysis that has been little used in phenology studies. We monitored leaf-changing patterns of Cerrado savanna vegetation by taking daily digital images. We extract RGB channels from the digital images and correlate them with phenological changes. Additionally, we benefit from the inclusion of textural metrics for quantifying spatial heterogeneity. Our first goals are: (1) to test if color change information is able to characterize the phenological pattern of a group of species; (2) to test if the temporal variation in image texture is useful to distinguish plant species; and (3) to test if individuals from the same species may be automatically identified using digital images. In this paper, we present a machine learning approach based on multiscale classifiers to detect phenological patterns in the digital images. Our results indicate that: (1) extreme hours (morning and afternoon) are the best for identifying plant species; (2) different plant species present a different behavior with respect to the color change information; and (3) texture variation along temporal images is promising information for capturing phenological patterns. Based on those results, we suggest that individuals from the same species and functional group might be identified using digital images, and introduce a new tool to help phenology experts in the identification of new individuals from the same species in the image and their location on the ground. © 2013 Elsevier B.V. All rights reserved.

Balancing Exploration and Exploitation: A New Algorithm for Active Machine Learning

Active machine learning algorithms are used when large numbers of unlabeled examples are available and getting labels for them is costly (e.g. requiring consulting a human expert). Many conventional active learning algorithms focus on refining the decision boundary, at the expense of exploring new regions that the current hypothesis misclassifies. We propose a new active learning algorithm that balances such exploration with refining of the decision boundary by dynamically adjusting the probability to explore at each step. Our experimental results demonstrate improved performance on data sets that require extensive exploration while remaining competitive on data sets that do not. Our algorithm also shows significant tolerance of noise.

Using Machine Learning Classifiers to Assist Healthcare-Related Decisions: Classification of Electronic Patient Records

Surveillance Levels (SLs) are categories for medical patients (used in Brazil) that represent different types of medical recommendations. SLs are defined according to risk factors and the medical and developmental history of patients. Each SL is associated with specific educational and clinical measures. The objective of the present paper was to verify computer-aided, automatic assignment of SLs. The present paper proposes a computer-aided approach for automatic recommendation of SLs. The approach is based on the classification of information from patient electronic records. For this purpose, a software architecture composed of three layers was developed. The architecture is formed by a classification layer that includes a linguistic module and machine learning classification modules. The classification layer allows for the use of different classification methods, including the use of preprocessed, normalized language data drawn from the linguistic module. We report the verification and validation of the software architecture in a Brazilian pediatric healthcare institution. The results indicate that selection of attributes can have a great effect on the performance of the system. Nonetheless, our automatic recommendation of surveillance level can still benefit from improvements in processing procedures when the linguistic module is applied prior to classification. Results from our efforts can be applied to different types of medical systems. The results of systems supported by the framework presented in this paper may be used by healthcare and governmental institutions to improve healthcare services in terms of establishing preventive measures and alerting authorities about the possibility of an epidemic.

Signal propagation in Bayesian networks and its relationship with intrinsically multivariate predictive variables

A set of predictor variables is said to be intrinsically multivariate predictive (IMP) for a target variable if all properly contained subsets of the predictor set are poor predictors of the. target but the full set predicts the target with great accuracy. In a previous article, the main properties of IMP Boolean variables have been analytically described, including the introduction of the IMP score, a metric based on the coefficient of determination (CoD) as a measure of predictiveness with respect to the target variable. It was shown that the IMP score depends on four main properties: logic of connection, predictive power, covariance between predictors and marginal predictor probabilities (biases). This paper extends that work to a broader context, in an attempt to characterize properties of discrete Bayesian networks that contribute to the presence of variables (network nodes) with high IMP scores. We have found that there is a relationship between the IMP score of a node and its territory size, i.e., its position along a pathway with one source: nodes far from the source display larger IMP scores than those closer to the source, and longer pathways display larger maximum IMP scores. This appears to be a consequence of the fact that nodes with small territory have larger probability of having highly covariate predictors, which leads to smaller IMP scores. In addition, a larger number of XOR and NXOR predictive logic relationships has positive influence over the maximum IMP score found in the pathway. This work presents analytical results based on a simple structure network and an analysis involving random networks constructed by computational simulations. Finally, results from a real Bayesian network application are provided. (C) 2012 Elsevier Inc. All rights reserved.

Can neuroimaging be used as a support to diagnosis of borderline personality disorder? An approach based on computational neuroanatomy and machine learning

Several recent studies in literature have identified brain morphological alterations associated to Borderline Personality Disorder (BPD) patients. These findings are reported by studies based on voxel-based-morphometry analysis of structural MRI data, comparing mean gray-matter concentration between groups of BPD patients and healthy controls. On the other hand, mean differences between groups are not informative about the discriminative value of neuroimaging data to predict the group of individual subjects. In this paper, we go beyond mean differences analyses, and explore to what extent individual BPD patients can be differentiated from controls (25 subjects in each group), using a combination of automated-morphometric tools for regional cortical thickness/volumetric estimation and Support Vector Machine classifier. The approach included a feature selection step in order to identify the regions containing most discriminative information. The accuracy of this classifier was evaluated using the leave-one-subject-out procedure. The brain regions indicated as containing relevant information to discriminate groups were the orbitofrontal, rostral anterior cingulate, posterior cingulate, middle temporal cortices, among others. These areas, which are distinctively involved in emotional and affect regulation of BPD patients, were the most informative regions to achieve both sensitivity and specificity values of 80% in SVM classification. The findings suggest that this new methodology can add clinical and potential diagnostic value to neuroimaging of psychiatric disorders. (C) 2012 Elsevier Ltd. All rights reserved.

Estimación de la potencia eólica en una zona mediante el apoyo de estaciones meteorológicas de referencia y el empleo de técnicas estadísticas no paramétricas, funcionales y de machine learning: aplicación a las islas Canarias

Programa de doctorado: Tecnología industrial

Predizione dell'effetto delle mutazioni sulla variazione della stabilita' proteica con metodi di "machine-learning".

La tesi consiste nell’implementare un software in grado a predire la variazione della stabilità di una proteina sottoposta ad una mutazione. Il predittore implementato fa utilizzo di tecniche di Machine-Learning ed, in particolare, di SVM. In particolare, riguarda l’analisi delle prestazioni di un predittore, precedentemente implementato, sotto opportune variazioni dei parametri di input e relativamente all’utilizzo di nuova informazione rispetto a quella utilizzata dal predittore basilare.