On morphological hierarchical representations for image processing and spatial data clustering

Hierarchical data representations in the context of classi cation and data clustering were put forward during the fties. Recently, hierarchical image representations have gained renewed interest for segmentation purposes. In this paper, we briefly survey fundamental results on hierarchical clustering and then detail recent paradigms developed for the hierarchical representation of images in the framework of mathematical morphology: constrained connectivity and ultrametric watersheds. Constrained connectivity can be viewed as a way to constrain an initial hierarchy in such a way that a set of desired constraints are satis ed. The framework of ultrametric watersheds provides a generic scheme for computing any hierarchical connected clustering, in particular when such a hierarchy is constrained. The suitability of this framework for solving practical problems is illustrated with applications in remote sensing

A graph-based approach for the retrieval of multi-modality medical images

Medical imaging has revolutionised modern medicine and is now an integral aspect of diagnosis and patient monitoring. The development of new imaging devices for a wide variety of clinical cases has spurred an increase in the data volume acquired in hospitals. These large data collections offer opportunities for search-based applications in evidence-based diagnosis, education, and biomedical research. However, conventional search methods that operate upon manual annotations are not feasible for this data volume. Content-based image retrieval (CBIR) is an image search technique that uses automatically derived visual features as search criteria and has demonstrable clinical benefits. However, very few studies have investigated the CBIR of multi-modality medical images, which are making a monumental impact in healthcare, e.g., combined positron emission tomography and computed tomography (PET-CT) for cancer diagnosis. In this thesis, we propose a new graph-based method for the CBIR of multi-modality medical images. We derive a graph representation that emphasises the spatial relationships between modalities by structurally constraining the graph based on image features, e.g., spatial proximity of tumours and organs. We also introduce a graph similarity calculation algorithm that prioritises the relationships between tumours and related organs. To enable effective human interpretation of retrieved multi-modality images, we also present a user interface that displays graph abstractions alongside complex multi-modality images. Our results demonstrated that our method achieved a high precision when retrieving images on the basis of tumour location within organs. The evaluation of our proposed UI design by user surveys revealed that it improved the ability of users to interpret and understand the similarity between retrieved PET-CT images. The work in this thesis advances the state-of-the-art by enabling a novel approach for the retrieval of multi-modality medical images

Multiple graph matching and applications

En aplicaciones de reconocimiento de patrones, los grafos con atributos son en gran medida apropiados. Normalmente, los vértices de los grafos representan partes locales de los objetos i las aristas relaciones entre estas partes locales. No obstante, estas ventajas vienen juntas con un severo inconveniente, la distancia entre dos grafos no puede ser calculada en un tiempo polinómico. Considerando estas características especiales el uso de los prototipos de grafos es necesariamente omnipresente. Las aplicaciones de los prototipos de grafos son extensas, siendo las más habituales clustering, clasificación, reconocimiento de objetos, caracterización de objetos i bases de datos de grafos entre otras. A pesar de la diversidad de aplicaciones de los prototipos de grafos, el objetivo del mismo es equivalente en todas ellas, la representación de un conjunto de grafos. Para construir un prototipo de un grafo todos los elementos del conjunto de enteramiento tienen que ser etiquetados comúnmente. Este etiquetado común consiste en identificar que nodos de que grafos representan el mismo tipo de información en el conjunto de entrenamiento. Una vez este etiquetaje común esta hecho, los atributos locales pueden ser combinados i el prototipo construido. Hasta ahora los algoritmos del estado del arte para calcular este etiquetaje común mancan de efectividad o bases teóricas. En esta tesis, describimos formalmente el problema del etiquetaje global i mostramos una taxonomía de los tipos de algoritmos existentes. Además, proponemos seis nuevos algoritmos para calcular soluciones aproximadas al problema del etiquetaje común. La eficiencia de los algoritmos propuestos es evaluada en diversas bases de datos reales i sintéticas. En la mayoría de experimentos realizados los algoritmos propuestos dan mejores resultados que los existentes en el estado del arte.In pattern recognition, the use of graphs is, to a great extend, appropriate and advantageous. Usually, vertices of the graph represent local parts of an object while edges represent relations between these local parts. However, its advantages come together with a sever drawback, the distance between two graph cannot be optimally computed in polynomial time. Taking into account this special characteristic the use of graph prototypes becomes ubiquitous. The applicability of graphs prototypes is extensive, being the most common applications clustering, classification, object characterization and graph databases to name some. However, the objective of a graph prototype is equivalent to all applications, the representation of a set of graph. To synthesize a prototype all elements of the set must be mutually labeled. This mutual labeling consists in identifying which nodes of which graphs represent the same information in the training set. Once this mutual labeling is done the set can be characterized and combined to create a graph prototype. We call this initial labeling a common labeling. Up to now, all state of the art algorithms to compute a common labeling lack on either performance or theoretical basis. In this thesis, we formally describe the common labeling problem and we give a clear taxonomy of the types of algorithms. Six new algorithms that rely on different techniques are described to compute a suboptimal solution to the common labeling problem. The performance of the proposed algorithms is evaluated using an artificial and several real datasets. In addition, the algorithms have been evaluated on several real applications. These applications include graph databases and group-wise image registration. In most of the tests and applications evaluated the presented algorithms have showed a great improvement in comparison to state of the art applications

A Comprehensive Survey on Deep Graph Representation Learning

Graph representation learning aims to effectively encode high-dimensional sparse graph-structured data into low-dimensional dense vectors, which is a fundamental task that has been widely studied in a range of fields, including machine learning and data mining. Classic graph embedding methods follow the basic idea that the embedding vectors of interconnected nodes in the graph can still maintain a relatively close distance, thereby preserving the structural information between the nodes in the graph. However, this is sub-optimal due to: (i) traditional methods have limited model capacity which limits the learning performance; (ii) existing techniques typically rely on unsupervised learning strategies and fail to couple with the latest learning paradigms; (iii) representation learning and downstream tasks are dependent on each other which should be jointly enhanced. With the remarkable success of deep learning, deep graph representation learning has shown great potential and advantages over shallow (traditional) methods, there exist a large number of deep graph representation learning techniques have been proposed in the past decade, especially graph neural networks. In this survey, we conduct a comprehensive survey on current deep graph representation learning algorithms by proposing a new taxonomy of existing state-of-the-art literature. Specifically, we systematically summarize the essential components of graph representation learning and categorize existing approaches by the ways of graph neural network architectures and the most recent advanced learning paradigms. Moreover, this survey also provides the practical and promising applications of deep graph representation learning. Last but not least, we state new perspectives and suggest challenging directions which deserve further investigations in the future

Predicting Gene-Disease Associations with Knowledge Graph Embeddings over Multiple Ontologies

Tese de mestrado, Bioinformática e Biologia Computacional, Universidade de Lisboa, Faculdade de Ciências, 2021There are still more than 1,400 Mendelian conditions whose molecular cause is un known. In addition, almost all medical conditions are somehow influenced by human genetic variation. This challenge also presents itself as an opportunity to understand the mechanisms of diseases, thus allowing the development of better mitigation strategies, finding diagnostic markers and therapeutic targets. Deciphering the link between genes and diseases is one of the most demanding tasks in biomedical research. Computational approaches for gene-disease associations prediction can greatly accelerate this process, and recent developments that explore the scientific knowledge described in ontologies have achieved good results. State-of-the-art approaches that take advantage of ontologies or knowledge graphs for these predictions are typically based on semantic similarity measures that only take into consideration hierarchical relations. New developments in the area of knowledge graphs embeddings support more powerful representations but are usually limited to a single ontology, which may be insufficient in multi-domain applications such as the prediction of gene-disease associations. This dissertation proposes a novel approach of gene-disease associations prediction by exploring both the Human Phenotype Ontology and the Gene Ontology, using knowledge graph embeddings to represent gene and disease features in a shared semantic space that covers both gene function and phenotypes. Our approach integrates different methods for building the shared semantic space, as well as multiple knowledge graph embeddings algorithms and machine learning methods. The prediction performance was evaluated on curated gene-disease associations from DisGeNET and compared to classical semantic similarity measures. Our experiments demonstrate the value of employing knowledge graph embeddings based on random walks and highlight the need for closer integration of different ontologies

Graph-based Object Understanding

Computer Vision algorithms become increasingly prevalent in our everyday lives. Especially recognition systems are often employed to automatize certain tasks (i.e. quality control). In State-of-the-Art approaches global shape char acteristics are leveraged, discarding nuanced shape varieties in the individual parts of the object. Thus, these systems fall short on both learning and utilizing the inherent underlying part structures of objects. By recognizing common substructures between known and queried objects, part-based systems may identify objects more robustly in lieu of occlusion or redundant parts. As we observe these traits, there are theories that such part-based approaches are indeed present in humans. Leveraging abstracted representations of decomposed objects may additionally offer better generalization on less training data. Enabling computer systems to reason about objects on the basis of their parts is the focus of this dissertation. Any part-based method first requires a segmentation approach to assign object regions to individual parts. Therefore, a 2D multi-view segmentation approach for 3D mesh segmentation is extended. The approach uses the normal and depth information of the objects to reliably extract part boundary contours. This method significantly reduces training time of the segmentation model compared to other segmentation approaches while still providing good segmentation results on the test data. To explore the benefits of part-based systems, a symbolic object classification dataset is created that inherently adheres to underlying rules made of spatial relations between part entities. This abstract data is also transformed into 3D point clouds. This enables us to benchmark conventional 3D point cloud classification models against the newly developed model that utilizes ground truth symbol segmentations for the classification task. With the new model, improved classification performance can be observed. This offers empirical evidence that part segmentation may boost classification accuracy if the data obey part-based rules. Additionally, prediction results of the model on segmented 3D data are compared against a modified variant of the model that directly uses the underlying symbols. The perception gap, representing issues with extracting the symbols from the segmented point clouds, is quantified. Furthermore, a framework for 3D object classification on real world objects is developed. The designed pipeline automatically segments an object into its parts, creates the according part graph and predicts the object class based on the similarity to graphs in the training dataset. The advantage of subgraph similarity is utilized in a second experiment, where out-of-distribution samples ofobjects are created, which contain redundant parts. Whereas traditional classification methods working on the global shape may misinterpret extracted feature vectors, the model creates robust predictions. Lastly, the task of object repairment is considered, in which a single part of the given object is compromised by a certain manipulation. As human-made objects follow an underlying part structure, a system to exploit this part structure in order to mend the object is developed. Given the global 3D point cloud of a compromised object, the object is automatically segmented, the shape features are extracted from the individual part clouds and are fed into a Graph Neural Network that predicts a manipulation action for each part. In conclusion, the opportunities of part-graph based methods for object understanding to improve 3D classification and regression tasks are explored. These approaches may enhance robotic computer vision pipelines in the future.2021-06-2

Validação de heterogeneidade estrutural em dados de Crio-ME por comitês de agrupadores

Orientadores: Fernando José Von Zuben, Rodrigo Villares PortugalDissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Elétrica e de ComputaçãoResumo: Análise de Partículas Isoladas é uma técnica que permite o estudo da estrutura tridimensional de proteínas e outros complexos macromoleculares de interesse biológico. Seus dados primários consistem em imagens de microscopia eletrônica de transmissão de múltiplas cópias da molécula em orientações aleatórias. Tais imagens são bastante ruidosas devido à baixa dose de elétrons utilizada. Reconstruções 3D podem ser obtidas combinando-se muitas imagens de partículas em orientações similares e estimando seus ângulos relativos. Entretanto, estados conformacionais heterogêneos frequentemente coexistem na amostra, porque os complexos moleculares podem ser flexíveis e também interagir com outras partículas. Heterogeneidade representa um desafio na reconstrução de modelos 3D confiáveis e degrada a resolução dos mesmos. Entre os algoritmos mais populares usados para classificação estrutural estão o agrupamento por k-médias, agrupamento hierárquico, mapas autoorganizáveis e estimadores de máxima verossimilhança. Tais abordagens estão geralmente entrelaçadas à reconstrução dos modelos 3D. No entanto, trabalhos recentes indicam ser possível inferir informações a respeito da estrutura das moléculas diretamente do conjunto de projeções 2D. Dentre estas descobertas, está a relação entre a variabilidade estrutural e manifolds em um espaço de atributos multidimensional. Esta dissertação investiga se um comitê de algoritmos de não-supervisionados é capaz de separar tais "manifolds conformacionais". Métodos de "consenso" tendem a fornecer classificação mais precisa e podem alcançar performance satisfatória em uma ampla gama de conjuntos de dados, se comparados a algoritmos individuais. Nós investigamos o comportamento de seis algoritmos de agrupamento, tanto individualmente quanto combinados em comitês, para a tarefa de classificação de heterogeneidade conformacional. A abordagem proposta foi testada em conjuntos sintéticos e reais contendo misturas de imagens de projeção da proteína Mm-cpn nos estados "aberto" e "fechado". Demonstra-se que comitês de agrupadores podem fornecer informações úteis na validação de particionamentos estruturais independetemente de algoritmos de reconstrução 3DAbstract: Single Particle Analysis is a technique that allows the study of the three-dimensional structure of proteins and other macromolecular assemblies of biological interest. Its primary data consists of transmission electron microscopy images from multiple copies of the molecule in random orientations. Such images are very noisy due to the low electron dose employed. Reconstruction of the macromolecule can be obtained by averaging many images of particles in similar orientations and estimating their relative angles. However, heterogeneous conformational states often co-exist in the sample, because the molecular complexes can be flexible and may also interact with other particles. Heterogeneity poses a challenge to the reconstruction of reliable 3D models and degrades their resolution. Among the most popular algorithms used for structural classification are k-means clustering, hierarchical clustering, self-organizing maps and maximum-likelihood estimators. Such approaches are usually interlaced with the reconstructions of the 3D models. Nevertheless, recent works indicate that it is possible to infer information about the structure of the molecules directly from the dataset of 2D projections. Among these findings is the relationship between structural variability and manifolds in a multidimensional feature space. This dissertation investigates whether an ensemble of unsupervised classification algorithms is able to separate these "conformational manifolds". Ensemble or "consensus" methods tend to provide more accurate classification and may achieve satisfactory performance across a wide range of datasets, when compared with individual algorithms. We investigate the behavior of six clustering algorithms both individually and combined in ensembles for the task of structural heterogeneity classification. The approach was tested on synthetic and real datasets containing a mixture of images from the Mm-cpn chaperonin in the "open" and "closed" states. It is shown that cluster ensembles can provide useful information in validating the structural partitionings independently of 3D reconstruction methodsMestradoEngenharia de ComputaçãoMestre em Engenharia Elétric

Leveraging Graph Machine Learning for Social Network Analysis

As a ubiquitous complex system in quotidian life around everyone, online social networks (OSNs) provide a rich source of information about billions of users worldwide. To some extent, OSNs have mirrored our real society: people perform a multitude of different activities in OSNs as they do in the offline world, such as establishing social relations, sharing life moments, and expressing opinions about various topics. Therefore, understanding OSNs is of immense importance. One key characteristic of human social behaviour in OSNs is their inter-relational nature, which can be represented as graphs. Due to sparsity and complex structure, analysing these graphs is quite challenging and expensive. Over the past several decades, many expert-designed approaches to graphs have been proposed with elegant theoretical properties and successfully addressed numerous practical problems. Nevertheless, most of them are either not data-driven or do not benefit from the rapidly growing scale of data. Recently, in the light of remarkable achievements of artificial intelligence, especially deep neural networks techniques, graph machine learning (GML) has emerged to provide us with novel perspectives to understanding and analysing graphs. However, the current efforts of GML are relatively immature and lack attention to specific scenarios and characteristics of OSNs. Based on the pros and cons of GML, this thesis discusses several aspects of how to build advanced approaches to better simplify and ameliorate OSN analytic tasks. Specifically: 1) Overcoming flat message-passing graph neural networks. One of the most widely pursued branches in GML research, graph neural networks (GNNs), follows a similar flat message-passing principle for representation learning. Precisely, information is iteratively passed between adjacent nodes along observed edges via non-linear transformation and aggregation functions. Its effectiveness has been widely proved; however, two limitations need to be tackled: (i) they are costly in encoding long-range information spanning the graph structure; (ii) they are failing to encode features in the high-order neighbourhood in the graphs as they only perform information aggregation across the observed edges in the original graph. To fill up the gap, we propose a novel hierarchical message-passing framework to facilitate the existing GNN mechanism. Following this idea, we design two practical implementations, i.e., HC-GNN and AdamGNN, to demonstrate the framework's superiority. 2) Extending graph machine learning to heterophilous graphs. The existing GML approaches implicitly hold a homophily assumption that nodes of the same class tend to be connected. However, previous expert studies have shown the enormous importance of addressing the heterophily scenario, where ``opposites attract'', is essential for network analysis and fairness study. We demonstrate the possibility of extending GML to heterophilous graphs by simplifying supervised node classification models on heterophilous graphs (CLP) and designing an unsupervised heterophilous graph representation learning model (Selene). 3) Online social network analysis with graph machine learning. As GML approaches have demonstrated significant effectiveness over general graph analytic tasks, we perform two practical OSN analysis projects to illustrate the possibility of employing GML in practice. Specifically, we propose a semantic image graph embedding (SiGraph) to improve OSN image recognition task with the associated hashtags semantics and a simple GNN-based neural link prediction framework (NeuLP) to boost the performance with tiny change. Keywords: Graph machine learning, Social network analysis, Graph neural networks, Hierarchical structure, Homophily/Heterophily graphs, Link prediction, Online image content understanding

A probabilistic model for the evaluation of module extraction algorithms in complex biological networks

This thesis presents CiGRAM, a model of complex networks ith known modular structure that is capable of generating realistic graph topology. Much of the recent focus on module detection has been geared towards developing new algorithms capable of detecting biologically significant clusters. However, evaluating clusterings detected by different methods shows that there is little topological agreement or consensus in terms of meta-data despite most methods discovering modules with significant ontology. In this thesis an approach to modelling complex networks with ground-truth modular structure is presented. This approach is capable of generating graphs with heterogeneous degree distributions, high clustering coefficients and assortative degree correlations observed in real data but often ignored in existing benchmarks. Moreover, the model for modular structure concludes that non-modular random graphs are indistinguishable from modules. This model can be tuned to fit many empirical biological and non-biological datasets through fitting target graph summary statistics. The ground-truth structure allows the evaluation of module extraction algorithms in a domain specific context. Furthermore, it was found that degree assortativity appears to negatively impact several module extraction methods such as the popular infomap and modularity maximisation methods. Results presented disagree with other benchmark models highlighting the potential for future research into improving existing methods in ways that challenge assumptions about the detectability of modules