Quantum similarity topological indices definition, analysis and comparison with classical molecular topological indices

Es mostra que, gracies a una extensió en la definició dels Índexs Moleculars Topològics, s'arriba a la formulació d'índexs relacionats amb la teoria de la Semblança Molecular Quàntica. Es posa de manifest la connexió entre les dues metodologies: es revela que un marc de treball teòric sòlidament fonamentat sobre la teoria de la Mecànica Quàntica es pot connectar amb una de les tècniques més antigues relacionades amb els estudis de QSPR. Es mostren els resultats per a dos casos d'exemple d'aplicació d'ambdues metodologies

Practical applications of quantum molecular similarity measures (QMSM): programs and examples

Es descriu l'aproximació de Capes Atòmiques dins de la teoria de la Semblança Molecular Quàntica. Partint només de dades teòriques, s'ha trobat una relació entre estructura molecular i activitat biològica per a diversos conjunts de molècules. Es descriuen els aspectes teòrics de la Semblança Molecular Quàntica i alguns exemples d'aplicació

Molecular quantum similarity in QSAR: applications in computer-aided molecular design

La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.

O ensino : aprendizagem da produção textual : um estudo a partir de textos produzidos por alunos do ensino fundamental

RESUMO : Esta pesquisa teve como objetivo analisar o processo de ensino-aprendizagem da produção textual em relação a competência comunicativa escrita do aluno, identificando as características e verificando se as propostas teóricas sobre produção textual foram implementadas em sala de aula, de forma a possibilitar o aprendizado da escrita de maneira motivadora, preparando-o para realizar tarefas sobre distintos componentes da competência comunicativa em nível de palavra, frase e texto. Foi realizado um estudo quantitativo-qualitativo e para a coleta de dados, aplicamos um questionário, e logo em seguida damos início as atividades de produção textual com temas indicados tanto pela professora-investigadora como pelos próprios alunos os quais serviram de base para a análise temática. Esta análise foi feita levando em consideração as condições de produção propostas por Geraldi, a perspectiva interacionista da linguagem Bakhtiniana e a teoria sociointeracionista de Vigotsky. Seguimos também os caminhos da Análise do Discurso de Orlandi. A sequência de textos foi de gêneros diferenciados, porém aplicada a todas as turmas. ABSTRACT: This study aimed to analyze the process of teaching and learning of text production in relation to communicative competence student writing, identifying the characteristics and verifying the theoretical proposals on textual production have been implemented in the classroom, to enable the learning of written in a way motivating, and thus prepare them to perform tasks on different components of communicative competence of a word, phrase or text. We conducted a quantitative and qualitative study and exploratory. To collect data, a questionnaire was administered, and then the activities of writing (narration, description and essay) with themes identified by both the teacher-researcher as the students themselves, which served as the basis for thematic analysis.The analysis was made taking into consideration the production conditions proposed by Geraldi. We adopt the interactionist perspective of language Bakhtiniana and the theory of Vygotsky sociointeractionist. The following texts were of different genres, but applied to all classes.

A prática do interacionismo sociodiscursivo da língua portuguesa escrita : projeto de reescrita textual

A dificuldade na produção da língua portuguesa escrita e a constante desmotivação dos alunos para escrever tem sido a grande preocupação dos educadores. Seguimos como fundamentação teórica da língua portuguesa escrita o interacionismo sociodiscursivo na abordagem da teoria de Bronckart e Bakhtin, o gênero discursivo segundo Bakhtin e a teoria do Habitus na concepção de Bourdieu, na intenção de reconhecer na língua escrita a manifestação concreta da competência linguística dos textos escolares e dos contextos sociais. Nessa perspectiva pretendemos analisar a prática interacionista sociodiscursiva e cognitiva da língua portuguesa escrita a partir dos textos dos alunos do ensino médio, e da reescrita dos textos de acordo com as orientações realizadas pelo professor. Conhecer o interacionismo sociodiscursivo na prática, nas produções textuais escritas dos alunos, foi o grande desafio da pesquisa. A partir da parte empírica foi possível verificar que os textos reescritos apresentaram avanço em vários aspectos, já que alguns alunos conseguiram sobressair em quesitos esperados pelo professor, mas outros alunos permaneceram presos ao primeiro texto sem modificação na estrutura ou argumentação, limitando-se às correções gramaticais. Nenhum aluno ousou recorrer a numa nova argumentação, ou ainda a uma nova estratégia em defesa dos argumentos propostos. Percebese a necessidade de novos caminhos que direcionem o professor em suas correções textuais capazes de motivarem os alunos a refletirem e que permitam que os alunos recorram à interação com o professor para melhorarem de maneira consciente as suas produções textuais.

The effects of phonological and semantic priming in speech production

This paper is a review of experiments to investigate the influence of experimental task, level of processing, and time course in speech production via the priming paradigm.

Distributional semantics and machine learning for statistical machine translation

[EU]Lan honetan semantika distribuzionalaren eta ikasketa automatikoaren erabilera aztertzen dugu itzulpen automatiko estatistikoa hobetzeko. Bide horretan, erregresio logistikoan oinarritutako ikasketa automatikoko eredu bat proposatzen dugu hitz-segiden itzulpen- probabilitatea modu dinamikoan modelatzeko. Proposatutako eredua itzulpen automatiko estatistikoko ohiko itzulpen-probabilitateen orokortze bat dela frogatzen dugu, eta testuinguruko nahiz semantika distribuzionaleko informazioa barneratzeko baliatu ezaugarri lexiko, hitz-cluster eta hitzen errepresentazio bektorialen bidez. Horretaz gain, semantika distribuzionaleko ezagutza itzulpen automatiko estatistikoan txertatzeko beste hurbilpen bat lantzen dugu: hitzen errepresentazio bektorial elebidunak erabiltzea hitz-segiden itzulpenen antzekotasuna modelatzeko. Gure esperimentuek proposatutako ereduen baliagarritasuna erakusten dute, emaitza itxaropentsuak eskuratuz oinarrizko sistema sendo baten gainean. Era berean, gure lanak ekarpen garrantzitsuak egiten ditu errepresentazio bektorialen mapaketa elebidunei eta hitzen errepresentazio bektorialetan oinarritutako hitz-segiden antzekotasun neurriei dagokienean, itzulpen automatikoaz haratago balio propio bat dutenak semantika distribuzionalaren arloan.

Automatically constructing the semantic web

The storage and processing capacity realised by computing has lead to an explosion of data retention. We now reach the point of information overload and must begin to use computers to process more complex information. In particular, the proposition of the Semantic Web has given structure to this problem, but has yet realised practically. The largest of its problems is that of ontology construction; without a suitable automatic method most will have to be encoded by hand. In this paper we discus the current methods for semi and fully automatic construction and their current shortcomings. In particular we pay attention the application of ontologies to products and the particle application of the ontologies.

Networks of contextualised ontologies for the Semantic Web

Currently many ontologies are available for addressing different domains. However, it is not always possible to deploy such ontologies to support collaborative working, so that their full potential can be exploited to implement intelligent cooperative applications capable of reasoning over a network of context-specific ontologies. The main problem arises from the fact that presently ontologies are created in an isolated way to address specific needs. However we foresee the need for a network of ontologies which will support the next generation of intelligent applications/devices, and, the vision of Ambient Intelligence. The main objective of this paper is to motivate the design of a networked ontology (Meta) model which formalises ways of connecting available ontologies so that they are easy to search, to characterise and to maintain. The aim is to make explicit the virtual and implicit network of ontologies serving the Semantic Web.

New strings for old : the role of similarity processing in an incidental learning task

This paper reports three experiments that examine the role of similarity processing in McGeorge and Burton's (1990) incidental learning task. In the experiments subjects performed a distractor task involving four-digit number strings, all of which conformed to a simple hidden rule. They were then given a forced-choice memory test in which they were presented with pairs of strings and were led to believe that one string of each pair had appeared in the prior learning phase. Although this was not the case, one string of each pair did conform to the hidden rule. Experiment 1 showed that, as in the McGeorge and Burton study, subjects were significantly more likely to select test strings that conformed to the hidden rule. However, additional analyses suggested that rather than having implicitly abstracted the rule, subjects may have been selecting strings that were in some way similar to those seen during the learning phase. Experiments 2 and 3 were designed to try to separate out effects due to similarity from those due to implicit rule abstraction. It was found that the results were more consistent with a similarity-based model than implicit rule abstraction per se.

Turbulent flow at 190 m height above London during 2006-2008: A climatology and the applicability of similarity theory

Flow and turbulence above urban terrain is more complex than above rural terrain, due to the different momentum and heat transfer characteristics that are affected by the presence of buildings (e.g. pressure variations around buildings). The applicability of similarity theory (as developed over rural terrain) is tested using observations of flow from a sonic anemometer located at 190.3 m height in London, U.K. using about 6500 h of data. Turbulence statistics—dimensionless wind speed and temperature, standard deviations and correlation coefficients for momentum and heat transfer—were analysed in three ways. First, turbulence statistics were plotted as a function only of a local stability parameter z/Λ (where Λ is the local Obukhov length and z is the height above ground); the σ_i/u_* values (i = u, v, w) for neutral conditions are 2.3, 1.85 and 1.35 respectively, similar to canonical values. Second, analysis of urban mixed-layer formulations during daytime convective conditions over London was undertaken, showing that atmospheric turbulence at high altitude over large cities might not behave dissimilarly from that over rural terrain. Third, correlation coefficients for heat and momentum were analyzed with respect to local stability. The results give confidence in using the framework of local similarity for turbulence measured over London, and perhaps other cities. However, the following caveats for our data are worth noting: (i) the terrain is reasonably flat, (ii) building heights vary little over a large area, and (iii) the sensor height is above the mean roughness sublayer depth.