A machine learning approach to identify clinical trials involving nanodrugs and nanodevices from ClinicalTrials.gov

BACKGROUND: Clinical Trials (CTs) are essential for bridging the gap between experimental research on new drugs and their clinical application. Just like CTs for traditional drugs and biologics have helped accelerate the translation of biomedical findings into medical practice, CTs for nanodrugs and nanodevices could advance novel nanomaterials as agents for diagnosis and therapy. Although there is publicly available information about nanomedicine-related CTs, the online archiving of this information is carried out without adhering to criteria that discriminate between studies involving nanomaterials or nanotechnology-based processes (nano), and CTs that do not involve nanotechnology (non-nano). Finding out whether nanodrugs and nanodevices were involved in a study from CT summaries alone is a challenging task. At the time of writing, CTs archived in the well-known online registry ClinicalTrials.gov are not easily told apart as to whether they are nano or non-nano CTs-even when performed by domain experts, due to the lack of both a common definition for nanotechnology and of standards for reporting nanomedical experiments and results. METHODS: We propose a supervised learning approach for classifying CT summaries from ClinicalTrials.gov according to whether they fall into the nano or the non-nano categories. Our method involves several stages: i) extraction and manual annotation of CTs as nano vs. non-nano, ii) pre-processing and automatic classification, and iii) performance evaluation using several state-of-the-art classifiers under different transformations of the original dataset. RESULTS AND CONCLUSIONS: The performance of the best automated classifier closely matches that of experts (AUC over 0.95), suggesting that it is feasible to automatically detect the presence of nanotechnology products in CT summaries with a high degree of accuracy. This can significantly speed up the process of finding whether reports on ClinicalTrials.gov might be relevant to a particular nanoparticle or nanodevice, which is essential to discover any precedents for nanotoxicity events or advantages for targeted drug therapy.

Regression models with MoPs Bayesian networks

We present a model of Bayesian network for continuous variables, where densities and conditional densities are estimated with B-spline MoPs. We use a novel approach to directly obtain conditional densities estimation using B-spline properties. In particular we implement naive Bayes and wrapper variables selection. Finally we apply our techniques to the problem of predicting neurons morphological variables from electrophysiological ones.

Genetic algorithms and Gaussian Bayesian networks to uncover the predictive core set of bibliometric indices

The diversity of bibliometric indices today poses the challenge of exploiting the relationships among them. Our research uncovers the best core set of relevant indices for predicting other bibliometric indices. An added difficulty is to select the role of each variable, that is, which bibliometric indices are predictive variables and which are response variables. This results in a novel multioutput regression problem where the role of each variable (predictor or response) is unknown beforehand. We use Gaussian Bayesian networks to solve the this problem and discover multivariate relationships among bibliometric indices. These networks are learnt by a genetic algorithm that looks for the optimal models that best predict bibliometric data. Results show that the optimal induced Gaussian Bayesian networks corroborate previous relationships between several indices, but also suggest new, previously unreported interactions. An extended analysis of the best model illustrates that a set of 12 bibliometric indices can be accurately predicted using only a smaller predictive core subset composed of citations, g-index, q2-index, and hr-index. This research is performed using bibliometric data on Spanish full professors associated with the computer science area.

Fast 2D to 3D conversion using a clustering-based hierarchical search in a machine learning framework

Automatic 2D-to-3D conversion is an important application for filling the gap between the increasing number of 3D displays and the still scant 3D content. However, existing approaches have an excessive computational cost that complicates its practical application. In this paper, a fast automatic 2D-to-3D conversion technique is proposed, which uses a machine learning framework to infer the 3D structure of a query color image from a training database with color and depth images. Assuming that photometrically similar images have analogous 3D structures, a depth map is estimated by searching the most similar color images in the database, and fusing the corresponding depth maps. Large databases are desirable to achieve better results, but the computational cost also increases. A clustering-based hierarchical search using compact SURF descriptors to characterize images is proposed to drastically reduce search times. A significant computational time improvement has been obtained regarding other state-of-the-art approaches, maintaining the quality results.

Neuronanatomy, neurology and Bayesian networks

Bayesian networks are data mining models with clear semantics and a sound theoretical foundation. In this keynote talk we will pinpoint a number of neuroscience problems that can be addressed using Bayesian networks. In neuroanatomy, we will show computer simulation models of dendritic trees and classification of neuron types, both based on morphological features. In neurology, we will present the search for genetic biomarkers in Alzheimer's disease and the prediction of health-related quality of life in Parkinson's disease. Most of these challenging problems posed by neuroscience involve new Bayesian network designs that can cope with multiple class variables, small sample sizes, or labels annotated by several experts.

Machine Learning in Scientometrics

El aprendizaje automático y la cienciometría son las disciplinas científicas que se tratan en esta tesis. El aprendizaje automático trata sobre la construcción y el estudio de algoritmos que puedan aprender a partir de datos, mientras que la cienciometría se ocupa principalmente del análisis de la ciencia desde una perspectiva cuantitativa. Hoy en día, los avances en el aprendizaje automático proporcionan las herramientas matemáticas y estadísticas para trabajar correctamente con la gran cantidad de datos cienciométricos almacenados en bases de datos bibliográficas. En este contexto, el uso de nuevos métodos de aprendizaje automático en aplicaciones de cienciometría es el foco de atención de esta tesis doctoral. Esta tesis propone nuevas contribuciones en el aprendizaje automático que podrían arrojar luz sobre el área de la cienciometría. Estas contribuciones están divididas en tres partes: Varios modelos supervisados (in)sensibles al coste son aprendidos para predecir el éxito científico de los artículos y los investigadores. Los modelos sensibles al coste no están interesados en maximizar la precisión de clasificación, sino en la minimización del coste total esperado derivado de los errores ocasionados. En este contexto, los editores de revistas científicas podrían disponer de una herramienta capaz de predecir el número de citas de un artículo en el fututo antes de ser publicado, mientras que los comités de promoción podrían predecir el incremento anual del índice h de los investigadores en los primeros años. Estos modelos predictivos podrían allanar el camino hacia nuevos sistemas de evaluación. Varios modelos gráficos probabilísticos son aprendidos para explotar y descubrir nuevas relaciones entre el gran número de índices bibliométricos existentes. En este contexto, la comunidad científica podría medir cómo algunos índices influyen en otros en términos probabilísticos y realizar propagación de la evidencia e inferencia abductiva para responder a preguntas bibliométricas. Además, la comunidad científica podría descubrir qué índices bibliométricos tienen mayor poder predictivo. Este es un problema de regresión multi-respuesta en el que el papel de cada variable, predictiva o respuesta, es desconocido de antemano. Los índices resultantes podrían ser muy útiles para la predicción, es decir, cuando se conocen sus valores, el conocimiento de cualquier valor no proporciona información sobre la predicción de otros índices bibliométricos. Un estudio bibliométrico sobre la investigación española en informática ha sido realizado bajo la cultura de publicar o morir. Este estudio se basa en una metodología de análisis de clusters que caracteriza la actividad en la investigación en términos de productividad, visibilidad, calidad, prestigio y colaboración internacional. Este estudio también analiza los efectos de la colaboración en la productividad y la visibilidad bajo diferentes circunstancias. ABSTRACT Machine learning and scientometrics are the scientific disciplines which are covered in this dissertation. Machine learning deals with the construction and study of algorithms that can learn from data, whereas scientometrics is mainly concerned with the analysis of science from a quantitative perspective. Nowadays, advances in machine learning provide the mathematical and statistical tools for properly working with the vast amount of scientometrics data stored in bibliographic databases. In this context, the use of novel machine learning methods in scientometrics applications is the focus of attention of this dissertation. This dissertation proposes new machine learning contributions which would shed light on the scientometrics area. These contributions are divided in three parts: Several supervised cost-(in)sensitive models are learned to predict the scientific success of articles and researchers. Cost-sensitive models are not interested in maximizing classification accuracy, but in minimizing the expected total cost of the error derived from mistakes in the classification process. In this context, publishers of scientific journals could have a tool capable of predicting the citation count of an article in the future before it is published, whereas promotion committees could predict the annual increase of the h-index of researchers within the first few years. These predictive models would pave the way for new assessment systems. Several probabilistic graphical models are learned to exploit and discover new relationships among the vast number of existing bibliometric indices. In this context, scientific community could measure how some indices influence others in probabilistic terms and perform evidence propagation and abduction inference for answering bibliometric questions. Also, scientific community could uncover which bibliometric indices have a higher predictive power. This is a multi-output regression problem where the role of each variable, predictive or response, is unknown beforehand. The resulting indices could be very useful for prediction purposes, that is, when their index values are known, knowledge of any index value provides no information on the prediction of other bibliometric indices. A scientometric study of the Spanish computer science research is performed under the publish-or-perish culture. This study is based on a cluster analysis methodology which characterizes the research activity in terms of productivity, visibility, quality, prestige and international collaboration. This study also analyzes the effects of collaboration on productivity and visibility under different circumstances.

How should the sustainability of the location of dry ports be measured? A proposed methodology using Bayesian networks and multi-criteria decision analysis

The global economic structure, with its decentralized production and the consequent increase in freight traffic all over the world, creates considerable problems and challenges for the freight transport sector. This situation has led shipping to become the most suitable and cheapest way to transport goods. Thus, ports are configured as nodes with critical importance in the logistics supply chain as a link between two transport systems, sea and land. Increase in activity at seaports is producing three undesirable effects: increasing road congestion, lack of open space in port installations and a significant environmental impact on seaports. These adverse effects can be mitigated by moving part of the activity inland. Implementation of dry ports is a possible solution and would also provide an opportunity to strengthen intermodal solutions as part of an integrated and more sustainable transport chain, acting as a link between road and railway networks. In this sense, implementation of dry ports allows the separation of the links of the transport chain, thus facilitating the shortest possible routes for the lowest capacity and most polluting means of transport. Thus, the decision of where to locate a dry port demands a thorough analysis of the whole logistics supply chain, with the objective of transferring the largest volume of goods possible from road to more energy efficient means of transport, like rail or short-sea shipping, that are less harmful to the environment. However, the decision of where to locate a dry port must also ensure the sustainability of the site. Thus, the main goal of this article is to research the variables influencing the sustainability of dry port location and how this sustainability can be evaluated. With this objective, in this paper we present a methodology for assessing the sustainability of locations by the use of Multi-Criteria Decision Analysis (MCDA) and Bayesian Networks (BNs). MCDA is used as a way to establish a scoring, whilst BNs were chosen to eliminate arbitrariness in setting the weightings using a technique that allows us to prioritize each variable according to the relationships established in the set of variables. In order to determine the relationships between all the variables involved in the decision, giving us the importance of each factor and variable, we built a K2 BN algorithm. To obtain the scores of each variable, we used a complete cartography analysed by ArcGIS. Recognising that setting the most appropriate location to place a dry port is a geographical multidisciplinary problem, with significant economic, social and environmental implications, we consider 41 variables (grouped into 17 factors) which respond to this need. As a case of study, the sustainability of all of the 10 existing dry ports in Spain has been evaluated. In this set of logistics platforms, we found that the most important variables for achieving sustainability are those related to environmental protection, so the sustainability of the locations requires a great respect for the natural environment and the urban environment in which they are framed.

Improving flexible databases searches using machine learning

El objetivo principal de este proyecto ha sido introducir aprendizaje automático en la aplicación FleSe. FleSe es una aplicación web que permite realizar consultas borrosas sobre bases de datos nítidos. Para llevar a cabo esta función la aplicación utiliza unos criterios para definir los conceptos borrosos usados para llevar a cabo las consultas. FleSe además permite que el usuario cambie estas personalizaciones. Es aquí donde introduciremos el aprendizaje automático, de tal manera que los criterios por defecto cambien y aprendan en función de las personalizaciones que van realizando los usuarios. Los objetivos secundarios han sido familiarizarse con el desarrollo y diseño web, al igual que recordar y ampliar el conocimiento sobre lógica borrosa y el lenguaje de programación lógica Ciao-Prolog. A lo largo de la realización del proyecto y sobre todo después del estudio de los resultados se demuestra que la agrupación de los usuarios marca la diferencia con la última versión de la aplicación. Esto se basa en la siguiente idea, podemos usar un algoritmo de aprendizaje automático sobre las personalizaciones de los criterios de todos los usuarios, pero la gran diversidad de opiniones de los usuarios puede llevar al algoritmo a concluir criterios erróneos o no representativos. Para solucionar este problema agrupamos a los usuarios intentando que cada grupo tengan la misma opinión o mismo criterio sobre el concepto. Y después de haber realizado las agrupaciones usar el algoritmo de aprendizaje automático para precisar el criterio por defecto de cada grupo de usuarios. Como posibles mejoras para futuras versiones de la aplicación FleSe sería un mejor control y manejo del ejecutable plserver. Este archivo se encarga de permitir a la aplicación web usar el lenguaje de programación lógica Ciao-Prolog para llevar a cabo la lógica borrosa relacionada con las consultas. Uno de los problemas más importantes que ofrece plserver es que bloquea el hilo de ejecución al intentar cargar un archivo con errores y en caso de ocurrir repetidas veces bloquea todas las peticiones siguientes bloqueando la aplicación. Pensando en los usuarios y posibles clientes, sería también importante permitir que FleSe trabajase con bases de datos de SQL en vez de almacenar la base de datos en los archivos de Prolog. Otra posible mejora basarse en distintas características a la hora de agrupar los usuarios dependiendo de los conceptos borrosos que se van ha utilizar en las consultas. Con esto se conseguiría que para cada concepto borroso, se generasen distintos grupos de usuarios, los cuales tendrían opiniones distintas sobre el concepto en cuestión. Así se generarían criterios por defecto más precisos para cada usuario y cada concepto borroso.---ABSTRACT---The main objective of this project has been to introduce machine learning in the application FleSe. FleSe is a web application that makes fuzzy queries over databases with precise information, using defined criteria to define the fuzzy concepts used by the queries. The application allows the users to change and custom these criteria. On this point is where the machine learning would be introduced, so FleSe learn from every new user customization of the criteria in order to generate a new default value of it. The secondary objectives of this project were get familiar with web development and web design in order to understand the how the application works, as well as refresh and improve the knowledge about fuzzy logic and logic programing. During the realization of the project and after the study of the results, I realized that clustering the users in different groups makes the difference between this new version of the application and the previous. This conclusion follows the next idea, we can use an algorithm to introduce machine learning over the criteria that people have, but the problem is the diversity of opinions and judgements that exists, making impossible to generate a unique correct criteria for all the users. In order to solve this problem, before using the machine learning methods, we cluster the users in order to make groups that have the same opinion, and afterwards, use the machine learning methods to precise the default criteria of each users group. The future improvements that could be important for the next versions of FleSe will be to control better the behaviour of the plserver file, that cost many troubles at the beginning of this project and it also generate important errors in the previous version. The file plserver allows the web application to use Ciao-Prolog, a logic programming language that control and manage all the fuzzy logic. One of the main problems with plserver is that when the user uploads a file with errors, it will block the thread and when this happens multiple times it will start blocking all the requests. Oriented to the customer, would be important as well to allow FleSe to manage and work with SQL databases instead of store the data in the Prolog files. Another possible improvement would that the cluster algorithm would be based on different criteria depending on the fuzzy concepts that the selected Prolog file have. This will generate more meaningful clusters, and therefore, the default criteria offered to the users will be more precise.

Técnicas de machine learning para la detección de la negación en textos clínicos en español

En los últimos años han surgido nuevos campos de las tecnologías de la información que exploran el tratamiento de la gran cantidad de datos digitales existentes y cómo transformarlos en conocimiento explícito. Las técnicas de Procesamiento del Lenguaje Natural (NLP) son capaces de extraer información de los textos digitales presentados en forma narrativa. Además, las técnicas de machine learning clasifican instancias o ejemplos en función de sus atributos, en distintas categorías, aprendiendo de otros previamente clasificados. Los textos clínicos son una gran fuente de información no estructurada; en consecuencia, información no explotada en su totalidad. Algunos términos usados en textos clínicos se encuentran en una situación de afirmación, negación, hipótesis o histórica. La detección de esta situación es necesaria para la estructuración de información, pero a su vez tiene una gran complejidad. Extrayendo características lingüísticas de los elementos, o tokens, de los textos mediante NLP; transformando estos tokens en instancias y las características en atributos, podemos mediante técnicas de machine learning clasificarlos con el objetivo de detectar si se encuentran afirmados, negados, hipotéticos o históricos. La selección de los atributos que cada token debe tener para su clasificación, así como la selección del algoritmo de machine learning utilizado son elementos cruciales para la clasificación. Son, de hecho, los elementos que componen el modelo de clasificación. Consecuentemente, este trabajo aborda el proceso de extracción de características, selección de atributos y selección del algoritmo de machine learning para la detección de la negación en textos clínicos en español. Se expone un modelo para la clasificación que, mediante el algoritmo J48 y 35 atributos obtenidos de características lingüísticas (morfológicas y sintácticas) y disparadores de negación, detecta si un token está negado en 465 frases provenientes de textos clínicos con un F-Score del 73%, una exhaustividad del 66% y una precisión del 81% con una validación cruzada de 10 iteraciones. ---ABSTRACT--- New information technologies have emerged in the recent years which explore the processing of the huge amount of existing digital data and its transformation into knowledge. Natural Language Processing (NLP) techniques are able to extract certain features from digital texts. Additionally, through machine learning techniques it is feasible to classify instances according to different categories, learning from others previously classified. Clinical texts contain great amount of unstructured data, therefore information not fully exploited. Some terms (tokens) in clinical texts appear in different situations such as affirmed, negated, hypothetic or historic. Detecting this situation is necessary for the structuring of this data, however not simple. It is possible to detect whether if a token is negated, affirmed, hypothetic or historic by extracting its linguistic features by NLP; transforming these tokens into instances, the features into attributes, and classifying these instances through machine learning techniques. Selecting the attributes each instance must have, and choosing the machine learning algorithm are crucial issues for the classification. In fact, these elements set the classification model. Consequently, this work approaches the features retrieval as well as the attributes and algorithm selection process used by machine learning techniques for the detection of negation in clinical texts in Spanish. We present a classification model which, through J48 algorithm and 35 attributes from linguistic features (morphologic and syntactic) and negation triggers, detects whether if a token is negated in 465 sentences from historical records, with a result of 73% FScore, 66% recall and 81% precision using a 10-fold cross-validation.

Structure-activity relationships derived by machine learning: the use of atoms and their bond connectivities to predict mutagenicity by inductive logic programming.

We present a general approach to forming structure-activity relationships (SARs). This approach is based on representing chemical structure by atoms and their bond connectivities in combination with the inductive logic programming (ILP) algorithm PROGOL. Existing SAR methods describe chemical structure by using attributes which are general properties of an object. It is not possible to map chemical structure directly to attribute-based descriptions, as such descriptions have no internal organization. A more natural and general way to describe chemical structure is to use a relational description, where the internal construction of the description maps that of the object described. Our atom and bond connectivities representation is a relational description. ILP algorithms can form SARs with relational descriptions. We have tested the relational approach by investigating the SARs of 230 aromatic and heteroaromatic nitro compounds. These compounds had been split previously into two subsets, 188 compounds that were amenable to regression and 42 that were not. For the 188 compounds, a SAR was found that was as accurate as the best statistical or neural network-generated SARs. The PROGOL SAR has the advantages that it did not need the use of any indicator variables handcrafted by an expert, and the generated rules were easily comprehensible. For the 42 compounds, PROGOL formed a SAR that was significantly (P < 0.025) more accurate than linear regression, quadratic regression, and back-propagation. This SAR is based on an automatically generated structural alert for mutagenicity.

Machine learning techniques for automatic opinion detection in non-traditional textual genres

This paper presents a preliminary study in which Machine Learning experiments applied to Opinion Mining in blogs have been carried out. We created and annotated a blog corpus in Spanish using EmotiBlog. We evaluated the utility of the features labelled firstly carrying out experiments with combinations of them and secondly using the feature selection techniques, we also deal with several problems, such as the noisy character of the input texts, the small size of the training set, the granularity of the annotation scheme and the language object of our study, Spanish, with less resource than English. We obtained promising results considering that it is a preliminary study.

The aid of machine learning to overcome the classification of real health discharge reports written in Spanish

Hospitals attached to the Spanish Ministry of Health are currently using the International Classification of Diseases 9 Clinical Modification (ICD9-CM) to classify health discharge records. Nowadays, this work is manually done by experts. This paper tackles the automatic classification of real Discharge Records in Spanish following the ICD9-CM standard. The challenge is that the Discharge Records are written in spontaneous language. We explore several machine learning techniques to deal with the classification problem. Random Forest resulted in the most competitive one, achieving an F-measure of 0.876.

Influence of heartwood on pulp properties explained by machine learning techniques

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JAABA: interactive machine learning for automatic annotation of animal behavior

We present a machine learning-based system for automatically computing interpretable, quantitative measures of animal behavior. Through our interactive system, users encode their intuition about behavior by annotating a small set of video frames. These manual labels are converted into classifiers that can automatically annotate behaviors in screen-scale data sets. Our general-purpose system can create a variety of accurate individual and social behavior classifiers for different organisms, including mice and adult and larval Drosophila.

The seeds of artificial intelligence : SUMEX-AIM /

"March 1980."