The topology of fullerenes

Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a number of chemical properties of a fullerene can be derived from its graph structure. A rich mathematics of cubic planar graphs and fullerene graphs has grown since they were studied by Goldberg, Coxeter, and others in the early 20th century, and many mathematical properties of fullerenes have found simple and beautiful solutions. Yet many interesting chemical and mathematical problems in the field remain open. In this paper, we present a general overview of recent topological and graph theoretical developments in fullerene research over the past two decades, describing both solved and open problems. WIREs Comput Mol Sci 2015, 5:96–145. doi: 10.1002/wcms.1207 Conflict of interest: The authors have declared no conflicts of interest for this article. For further resources related to this article, please visit the WIREs website

STRUCTURAL SYNTHESIS AND ANALYSIS OF PLANAR AND SPATIAL MECHANISMS SATISFYING GRUEBLER'S DEGREES OF FREEDOM EQUATION

Design of mechanisms is an important branch of the theory of mechanical design. Kinematic structural studies play an important role in the design of mechanisms. These studies consider only the interconnectivity pattern of the individual links and hence, these studies are unaffected by the changes in the geometric properties of the mechanisms. The three classical problems in this area and the focus of this work are: synthesis of all non-isomorphic kinematic mechanisms; detection of all non-isomorphic pairs of mechanisms; and, classification of kinematic mechanisms based on type of mobility. Also, one of the important steps in the synthesis of kinematic mechanisms is the elimination of degenerate or rigid mechanisms. The computational complexity of these problems increases exponentially as the number of links in a mechanism increases. There is a need for efficient algorithms for solving these classical problems. This dissertation illustrates the successful use of techniques from graph theory and combinatorial optimization to solve structural kinematic problems. An efficient algorithm is developed to synthesize all non-isomorphic planar kinematic mechanisms by adapting a McKay-type graph generation algorithm in combination with a degeneracy testing algorithm. This synthesis algorithm is about 13 times faster than the most recent synthesis algorithm reported in the literature. There exist efficient approaches for detection of non-isomorphic mechanisms based on eigenvalues and eigenvectors of the adjacency or related matrices. However these approaches may fail to detect all cases. The reliability of these approaches is established in this work. It is shown, for the first time, that if the number of links is less than 15, the eigenvector approach detects all non-isomorphic mechanisms. A matrix is also proposed whose characteristic polynomial detects non-isomorphic mechanisms with a higher reliability than the adjacency or Laplace matrix. An erroneous assumption often found in structural studies is that the graph of a planar kinematic chain is a planar graph. It is shown that all the existing algorithms for degeneracy testing and mobility type identification, except those by Lee and Yoon, have this error. Further, Lee and Yoon's algorithms are heuristic in nature and were not rigorously proved. Several structural results and implicit assumptions for planar kinematic chains are proved in this work without relying on the erroneous assumption. These new results provide the mathematical justification for Lee and Yoon's algorithms, thereby validating the adoption of the Lee and Yoon's algorithms for practical applications. A polynomial-time algorithm based on combinatorial optimization techniques is proposed for degeneracy testing. This polynomial-time algorithm is the first degeneracy testing algorithm that works for both planar and spatial kinematic mechanisms with different types of joints

Machine Learning Techniques as Applied to Discrete and Combinatorial Structures

Machine Learning Techniques have been used on a wide array of input types: images, sound waves, text, and so forth. In articulating these input types to the almighty machine, there have been all sorts of amazing problems that have been solved for many practical purposes. Nevertheless, there are some input types which don’t lend themselves nicely to the standard set of machine learning tools we have. Moreover, there are some provably difficult problems which are abysmally hard to solve within a reasonable time frame. This thesis addresses several of these difficult problems. It frames these problems such that we can then attempt to marry the allegedly powerful utility of existing machine learning techniques to the practical solvability of said problems

Integrating prior knowledge into factorization approaches for relational learning

An efficient way to represent the domain knowledge is relational data, where information is recorded in form of relationships between entities. Relational data is becoming ubiquitous over the years for knowledge representation due to the fact that many real-word data is inherently interlinked. Some well-known examples of relational data are: the World Wide Web (WWW), a system of interlinked hypertext documents; the Linked Open Data (LOD) cloud of the Semantic Web, a collection of published data and their interlinks; and finally the Internet of Things (IoT), a network of physical objects with internal states and communications ability. Relational data has been addressed by many different machine learning approaches, the most promising ones are in the area of relational learning, which is the focus of this thesis. While conventional machine learning algorithms consider entities as being independent instances randomly sampled from some statistical distribution and being represented as data points in a vector space, relational learning takes into account the overall network environment when predicting the label of an entity, an attribute value of an entity or the existence of a relationship between entities. An important feature is that relational learning can exploit contextual information that is more distant in the relational network. As the volume and structural complexity of the relational data increase constantly in the era of Big Data, scalability and the modeling power become crucial for relational learning algorithms. Previous relational learning algorithms either provide an intuitive representation of the model, such as Inductive Logic Programming (ILP) and Markov Logic Networks (MLNs), or assume a set of latent variables to explain the observed data, such as the Infinite Hidden Relational Model (IHRM), the Infinite Relational Model (IRM) and factorization approaches. Models with intuitive representations often involve some form of structure learning which leads to scalability problems due to a typically large search space. Factorizations are among the best-performing approaches for large-scale relational learning since the algebraic computations can easily be parallelized and since they can exploit data sparsity. Previous factorization approaches exploit only patterns in the relational data itself and the focus of the thesis is to investigate how additional prior information (comprehensive information), either in form of unstructured data (e.g., texts) or structured patterns (e.g., in form of rules) can be considered in the factorization approaches. The goal is to enhance the predictive power of factorization approaches by involving prior knowledge for the learning, and on the other hand to reduce the model complexity for efficient learning. This thesis contains two main contributions: The first contribution presents a general and novel framework for predicting relationships in multirelational data using a set of matrices describing the various instantiated relations in the network. The instantiated relations, derived or learnt from prior knowledge, are integrated as entities' attributes or entity-pairs' attributes into different adjacency matrices for the learning. All the information available is then combined in an additive way. Efficient learning is achieved using an alternating least squares approach exploiting sparse matrix algebra and low-rank approximation. As an illustration, several algorithms are proposed to include information extraction, deductive reasoning and contextual information in matrix factorizations for the Semantic Web scenario and for recommendation systems. Experiments on various data sets are conducted for each proposed algorithm to show the improvement in predictive power by combining matrix factorizations with prior knowledge in a modular way. In contrast to a matrix, a 3-way tensor si a more natural representation for the multirelational data where entities are connected by different types of relations. A 3-way tensor is a three dimensional array which represents the multirelational data by using the first two dimensions for entities and using the third dimension for different types of relations. In the thesis, an analysis on the computational complexity of tensor models shows that the decomposition rank is key for the success of an efficient tensor decomposition algorithm, and that the factorization rank can be reduced by including observable patterns. Based on these theoretical considerations, a second contribution of this thesis develops a novel tensor decomposition approach - an Additive Relational Effects (ARE) model - which combines the strengths of factorization approaches and prior knowledge in an additive way to discover different relational effects from the relational data. As a result, ARE consists of a decomposition part which derives the strong relational leaning effects from a highly scalable tensor decomposition approach RESCAL and a Tucker 1 tensor which integrates the prior knowledge as instantiated relations. An efficient least squares approach is proposed to compute the combined model ARE. The additive model contains weights that reflect the degree of reliability of the prior knowledge, as evaluated by the data. Experiments on several benchmark data sets show that the inclusion of prior knowledge can lead to better performing models at a low tensor rank, with significant benefits for run-time and storage requirements. In particular, the results show that ARE outperforms state-of-the-art relational learning algorithms including intuitive models such as MRC, which is an approach based on Markov Logic with structure learning, factorization approaches such as Tucker, CP, Bayesian Clustered Tensor Factorization (BCTF), the Latent Factor Model (LFM), RESCAL, and other latent models such as the IRM. A final experiment on a Cora data set for paper topic classification shows the improvement of ARE over RESCAL in both predictive power and runtime performance, since ARE requires a significantly lower rank

Numerical Algorithms for Polynomial Optimisation Problems with Applications

In this thesis, we study tensor eigenvalue problems and polynomial optimization problems. In particular, we present a fast algorithm for computing the spectral radii of symmetric nonnegative tensors without requiring the partition of the tensors. We also propose some polynomial time approximation algorithms with new approximation bounds for nonnegative polynomial optimization problems over unit spheres. Furthermore, we develop an efficient and effective algorithm for the maximum clique problem

Graph-based Data Modeling and Analysis for Data Fusion in Remote Sensing

Hyperspectral imaging provides the capability of increased sensitivity and discrimination over traditional imaging methods by combining standard digital imaging with spectroscopic methods. For each individual pixel in a hyperspectral image (HSI), a continuous spectrum is sampled as the spectral reflectance/radiance signature to facilitate identification of ground cover and surface material. The abundant spectrum knowledge allows all available information from the data to be mined. The superior qualities within hyperspectral imaging allow wide applications such as mineral exploration, agriculture monitoring, and ecological surveillance, etc. The processing of massive high-dimensional HSI datasets is a challenge since many data processing techniques have a computational complexity that grows exponentially with the dimension. Besides, a HSI dataset may contain a limited number of degrees of freedom due to the high correlations between data points and among the spectra. On the other hand, merely taking advantage of the sampled spectrum of individual HSI data point may produce inaccurate results due to the mixed nature of raw HSI data, such as mixed pixels, optical interferences and etc. Fusion strategies are widely adopted in data processing to achieve better performance, especially in the field of classification and clustering. There are mainly three types of fusion strategies, namely low-level data fusion, intermediate-level feature fusion, and high-level decision fusion. Low-level data fusion combines multi-source data that is expected to be complementary or cooperative. Intermediate-level feature fusion aims at selection and combination of features to remove redundant information. Decision level fusion exploits a set of classifiers to provide more accurate results. The fusion strategies have wide applications including HSI data processing. With the fast development of multiple remote sensing modalities, e.g. Very High Resolution (VHR) optical sensors, LiDAR, etc., fusion of multi-source data can in principal produce more detailed information than each single source. On the other hand, besides the abundant spectral information contained in HSI data, features such as texture and shape may be employed to represent data points from a spatial perspective. Furthermore, feature fusion also includes the strategy of removing redundant and noisy features in the dataset. One of the major problems in machine learning and pattern recognition is to develop appropriate representations for complex nonlinear data. In HSI processing, a particular data point is usually described as a vector with coordinates corresponding to the intensities measured in the spectral bands. This vector representation permits the application of linear and nonlinear transformations with linear algebra to find an alternative representation of the data. More generally, HSI is multi-dimensional in nature and the vector representation may lose the contextual correlations. Tensor representation provides a more sophisticated modeling technique and a higher-order generalization to linear subspace analysis. In graph theory, data points can be generalized as nodes with connectivities measured from the proximity of a local neighborhood. The graph-based framework efficiently characterizes the relationships among the data and allows for convenient mathematical manipulation in many applications, such as data clustering, feature extraction, feature selection and data alignment. In this thesis, graph-based approaches applied in the field of multi-source feature and data fusion in remote sensing area are explored. We will mainly investigate the fusion of spatial, spectral and LiDAR information with linear and multilinear algebra under graph-based framework for data clustering and classification problems

Integrating prior knowledge into factorization approaches for relational learning

An efficient way to represent the domain knowledge is relational data, where information is recorded in form of relationships between entities. Relational data is becoming ubiquitous over the years for knowledge representation due to the fact that many real-word data is inherently interlinked. Some well-known examples of relational data are: the World Wide Web (WWW), a system of interlinked hypertext documents; the Linked Open Data (LOD) cloud of the Semantic Web, a collection of published data and their interlinks; and finally the Internet of Things (IoT), a network of physical objects with internal states and communications ability. Relational data has been addressed by many different machine learning approaches, the most promising ones are in the area of relational learning, which is the focus of this thesis. While conventional machine learning algorithms consider entities as being independent instances randomly sampled from some statistical distribution and being represented as data points in a vector space, relational learning takes into account the overall network environment when predicting the label of an entity, an attribute value of an entity or the existence of a relationship between entities. An important feature is that relational learning can exploit contextual information that is more distant in the relational network. As the volume and structural complexity of the relational data increase constantly in the era of Big Data, scalability and the modeling power become crucial for relational learning algorithms. Previous relational learning algorithms either provide an intuitive representation of the model, such as Inductive Logic Programming (ILP) and Markov Logic Networks (MLNs), or assume a set of latent variables to explain the observed data, such as the Infinite Hidden Relational Model (IHRM), the Infinite Relational Model (IRM) and factorization approaches. Models with intuitive representations often involve some form of structure learning which leads to scalability problems due to a typically large search space. Factorizations are among the best-performing approaches for large-scale relational learning since the algebraic computations can easily be parallelized and since they can exploit data sparsity. Previous factorization approaches exploit only patterns in the relational data itself and the focus of the thesis is to investigate how additional prior information (comprehensive information), either in form of unstructured data (e.g., texts) or structured patterns (e.g., in form of rules) can be considered in the factorization approaches. The goal is to enhance the predictive power of factorization approaches by involving prior knowledge for the learning, and on the other hand to reduce the model complexity for efficient learning. This thesis contains two main contributions: The first contribution presents a general and novel framework for predicting relationships in multirelational data using a set of matrices describing the various instantiated relations in the network. The instantiated relations, derived or learnt from prior knowledge, are integrated as entities' attributes or entity-pairs' attributes into different adjacency matrices for the learning. All the information available is then combined in an additive way. Efficient learning is achieved using an alternating least squares approach exploiting sparse matrix algebra and low-rank approximation. As an illustration, several algorithms are proposed to include information extraction, deductive reasoning and contextual information in matrix factorizations for the Semantic Web scenario and for recommendation systems. Experiments on various data sets are conducted for each proposed algorithm to show the improvement in predictive power by combining matrix factorizations with prior knowledge in a modular way. In contrast to a matrix, a 3-way tensor si a more natural representation for the multirelational data where entities are connected by different types of relations. A 3-way tensor is a three dimensional array which represents the multirelational data by using the first two dimensions for entities and using the third dimension for different types of relations. In the thesis, an analysis on the computational complexity of tensor models shows that the decomposition rank is key for the success of an efficient tensor decomposition algorithm, and that the factorization rank can be reduced by including observable patterns. Based on these theoretical considerations, a second contribution of this thesis develops a novel tensor decomposition approach - an Additive Relational Effects (ARE) model - which combines the strengths of factorization approaches and prior knowledge in an additive way to discover different relational effects from the relational data. As a result, ARE consists of a decomposition part which derives the strong relational leaning effects from a highly scalable tensor decomposition approach RESCAL and a Tucker 1 tensor which integrates the prior knowledge as instantiated relations. An efficient least squares approach is proposed to compute the combined model ARE. The additive model contains weights that reflect the degree of reliability of the prior knowledge, as evaluated by the data. Experiments on several benchmark data sets show that the inclusion of prior knowledge can lead to better performing models at a low tensor rank, with significant benefits for run-time and storage requirements. In particular, the results show that ARE outperforms state-of-the-art relational learning algorithms including intuitive models such as MRC, which is an approach based on Markov Logic with structure learning, factorization approaches such as Tucker, CP, Bayesian Clustered Tensor Factorization (BCTF), the Latent Factor Model (LFM), RESCAL, and other latent models such as the IRM. A final experiment on a Cora data set for paper topic classification shows the improvement of ARE over RESCAL in both predictive power and runtime performance, since ARE requires a significantly lower rank