Graph similarity through entropic manifold alignment

In this paper we decouple the problem of measuring graph similarity into two sequential steps. The first step is the linearization of the quadratic assignment problem (QAP) in a low-dimensional space, given by the embedding trick. The second step is the evaluation of an information-theoretic distributional measure, which relies on deformable manifold alignment. The proposed measure is a normalized conditional entropy, which induces a positive definite kernel when symmetrized. We use bypass entropy estimation methods to compute an approximation of the normalized conditional entropy. Our approach, which is purely topological (i.e., it does not rely on node or edge attributes although it can potentially accommodate them as additional sources of information) is competitive with state-of-the-art graph matching algorithms as sources of correspondence-based graph similarity, but its complexity is linear instead of cubic (although the complexity of the similarity measure is quadratic). We also determine that the best embedding strategy for graph similarity is provided by commute time embedding, and we conjecture that this is related to its inversibility property, since the inverse of the embeddings obtained using our method can be used as a generative sampler of graph structure.The work of the first and third authors was supported by the projects TIN2012-32839 and TIN2015-69077-P of the Spanish Government. The work of the second author was supported by a Royal Society Wolfson Research Merit Award

Discrete Geometry

A number of important recent developments in various branches of discrete geometry were presented at the workshop. The presentations illustrated both the diversity of the area and its strong connections to other fields of mathematics such as topology, combinatorics or algebraic geometry. The open questions abound and many of the results presented were obtained by young researchers, confirming the great vitality of discrete geometry

Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are faced with a common challenge in practice: Labeled data are limited by the cost of manual extraction from literature and laborious experimentation. In this work, we propose a data-efficient property predictor by utilizing a learnable hierarchical molecular grammar that can generate molecules from grammar production rules. Such a grammar induces an explicit geometry of the space of molecular graphs, which provides an informative prior on molecular structural similarity. The property prediction is performed using graph neural diffusion over the grammar-induced geometry. On both small and large datasets, our evaluation shows that this approach outperforms a wide spectrum of baselines, including supervised and pre-trained graph neural networks. We include a detailed ablation study and further analysis of our solution, showing its effectiveness in cases with extremely limited data. Code is available at https://github.com/gmh14/Geo-DEG.Comment: 22 pages, 10 figures; ICML 202

Multi-Label Dimensionality Reduction

abstract: Multi-label learning, which deals with data associated with multiple labels simultaneously, is ubiquitous in real-world applications. To overcome the curse of dimensionality in multi-label learning, in this thesis I study multi-label dimensionality reduction, which extracts a small number of features by removing the irrelevant, redundant, and noisy information while considering the correlation among different labels in multi-label learning. Specifically, I propose Hypergraph Spectral Learning (HSL) to perform dimensionality reduction for multi-label data by exploiting correlations among different labels using a hypergraph. The regularization effect on the classical dimensionality reduction algorithm known as Canonical Correlation Analysis (CCA) is elucidated in this thesis. The relationship between CCA and Orthonormalized Partial Least Squares (OPLS) is also investigated. To perform dimensionality reduction efficiently for large-scale problems, two efficient implementations are proposed for a class of dimensionality reduction algorithms, including canonical correlation analysis, orthonormalized partial least squares, linear discriminant analysis, and hypergraph spectral learning. The first approach is a direct least squares approach which allows the use of different regularization penalties, but is applicable under a certain assumption; the second one is a two-stage approach which can be applied in the regularization setting without any assumption. Furthermore, an online implementation for the same class of dimensionality reduction algorithms is proposed when the data comes sequentially. A Matlab toolbox for multi-label dimensionality reduction has been developed and released. The proposed algorithms have been applied successfully in the Drosophila gene expression pattern image annotation. The experimental results on some benchmark data sets in multi-label learning also demonstrate the effectiveness and efficiency of the proposed algorithms.Dissertation/ThesisPh.D. Computer Science 201

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

Spherical and Hyperbolic Toric Topology-Based Codes On Graph Embedding for Ising MRF Models: Classical and Quantum Topology Machine Learning

The paper introduces the application of information geometry to describe the ground states of Ising models by utilizing parity-check matrices of cyclic and quasi-cyclic codes on toric and spherical topologies. The approach establishes a connection between machine learning and error-correcting coding. This proposed approach has implications for the development of new embedding methods based on trapping sets. Statistical physics and number geometry applied for optimize error-correcting codes, leading to these embedding and sparse factorization methods. The paper establishes a direct connection between DNN architecture and error-correcting coding by demonstrating how state-of-the-art architectures (ChordMixer, Mega, Mega-chunk, CDIL, ...) from the long-range arena can be equivalent to of block and convolutional LDPC codes (Cage-graph, Repeat Accumulate). QC codes correspond to certain types of chemical elements, with the carbon element being represented by the mixed automorphism Shu-Lin-Fossorier QC-LDPC code. The connections between Belief Propagation and the Permanent, Bethe-Permanent, Nishimori Temperature, and Bethe-Hessian Matrix are elaborated upon in detail. The Quantum Approximate Optimization Algorithm (QAOA) used in the Sherrington-Kirkpatrick Ising model can be seen as analogous to the back-propagation loss function landscape in training DNNs. This similarity creates a comparable problem with TS pseudo-codeword, resembling the belief propagation method. Additionally, the layer depth in QAOA correlates to the number of decoding belief propagation iterations in the Wiberg decoding tree. Overall, this work has the potential to advance multiple fields, from Information Theory, DNN architecture design (sparse and structured prior graph topology), efficient hardware design for Quantum and Classical DPU/TPU (graph, quantize and shift register architect.) to Materials Science and beyond.Comment: 71 pages, 42 Figures, 1 Table, 1 Appendix. arXiv admin note: text overlap with arXiv:2109.08184 by other author

Beyond Flatland : exploring graphs in many dimensions

Societies, technologies, economies, ecosystems, organisms, . . . Our world is composed of complex networks—systems with many elements that interact in nontrivial ways. Graphs are natural models of these systems, and scientists have made tremendous progress in developing tools for their analysis. However, research has long focused on relatively simple graph representations and problem specifications, often discarding valuable real-world information in the process. In recent years, the limitations of this approach have become increasingly apparent, but we are just starting to comprehend how more intricate data representations and problem formulations might benefit our understanding of relational phenomena. Against this background, our thesis sets out to explore graphs in five dimensions: descriptivity, multiplicity, complexity, expressivity, and responsibility. Leveraging tools from graph theory, information theory, probability theory, geometry, and topology, we develop methods to (1) descriptively compare individual graphs, (2) characterize similarities and differences between groups of multiple graphs, (3) critically assess the complexity of relational data representations and their associated scientific culture, (4) extract expressive features from and for hypergraphs, and (5) responsibly mitigate the risks induced by graph-structured content recommendations. Thus, our thesis is naturally situated at the intersection of graph mining, graph learning, and network analysis.Gesellschaften, Technologien, Volkswirtschaften, Ökosysteme, Organismen, . . . Unsere Welt besteht aus komplexen Netzwerken—Systemen mit vielen Elementen, die auf nichttriviale Weise interagieren. Graphen sind natürliche Modelle dieser Systeme, und die Wissenschaft hat bei der Entwicklung von Methoden zu ihrer Analyse große Fortschritte gemacht. Allerdings hat sich die Forschung lange auf relativ einfache Graphrepräsentationen und Problemspezifikationen beschränkt, oft unter Vernachlässigung wertvoller Informationen aus der realen Welt. In den vergangenen Jahren sind die Grenzen dieser Herangehensweise zunehmend deutlich geworden, aber wir beginnen gerade erst zu erfassen, wie unser Verständnis relationaler Phänomene von intrikateren Datenrepräsentationen und Problemstellungen profitieren kann. Vor diesem Hintergrund erkundet unsere Dissertation Graphen in fünf Dimensionen: Deskriptivität, Multiplizität, Komplexität, Expressivität, und Verantwortung. Mithilfe von Graphentheorie, Informationstheorie, Wahrscheinlichkeitstheorie, Geometrie und Topologie entwickeln wir Methoden, welche (1) einzelne Graphen deskriptiv vergleichen, (2) Gemeinsamkeiten und Unterschiede zwischen Gruppen multipler Graphen charakterisieren, (3) die Komplexität relationaler Datenrepräsentationen und der mit ihnen verbundenen Wissenschaftskultur kritisch beleuchten, (4) expressive Merkmale von und für Hypergraphen extrahieren, und (5) verantwortungsvoll den Risiken begegnen, welche die Graphstruktur von Inhaltsempfehlungen mit sich bringt. Damit liegt unsere Dissertation naturgemäß an der Schnittstelle zwischen Graph Mining, Graph Learning und Netzwerkanalyse