Context-aware visual exploration of molecular databases

Facilitating the visual exploration of scientific data has received increasing attention in the past decade or so. Especially in life science related application areas the amount of available data has grown at a breath taking pace. In this paper we describe an approach that allows for visual inspection of large collections of molecular compounds. In contrast to classical visualizations of such spaces we incorporate a specific focus of analysis, for example the outcome of a biological experiment such as high throughout screening results. The presented method uses this experimental data to select molecular fragments of the underlying molecules that have interesting properties and uses the resulting space to generate a two dimensional map based on a singular value decomposition algorithm and a self organizing map. Experiments on real datasets show that the resulting visual landscape groups molecules of similar chemical properties in densely connected regions

Online Spectral Clustering on Network Streams

Graph is an extremely useful representation of a wide variety of practical systems in data analysis. Recently, with the fast accumulation of stream data from various type of networks, significant research interests have arisen on spectral clustering for network streams (or evolving networks). Compared with the general spectral clustering problem, the data analysis of this new type of problems may have additional requirements, such as short processing time, scalability in distributed computing environments, and temporal variation tracking. However, to design a spectral clustering method to satisfy these requirements certainly presents non-trivial efforts. There are three major challenges for the new algorithm design. The first challenge is online clustering computation. Most of the existing spectral methods on evolving networks are off-line methods, using standard eigensystem solvers such as the Lanczos method. It needs to recompute solutions from scratch at each time point. The second challenge is the parallelization of algorithms. To parallelize such algorithms is non-trivial since standard eigen solvers are iterative algorithms and the number of iterations can not be predetermined. The third challenge is the very limited existing work. In addition, there exists multiple limitations in the existing method, such as computational inefficiency on large similarity changes, the lack of sound theoretical basis, and the lack of effective way to handle accumulated approximate errors and large data variations over time. In this thesis, we proposed a new online spectral graph clustering approach with a family of three novel spectrum approximation algorithms. Our algorithms incrementally update the eigenpairs in an online manner to improve the computational performance. Our approaches outperformed the existing method in computational efficiency and scalability while retaining competitive or even better clustering accuracy. We derived our spectrum approximation techniques GEPT and EEPT through formal theoretical analysis. The well established matrix perturbation theory forms a solid theoretic foundation for our online clustering method. We facilitated our clustering method with a new metric to track accumulated approximation errors and measure the short-term temporal variation. The metric not only provides a balance between computational efficiency and clustering accuracy, but also offers a useful tool to adapt the online algorithm to the condition of unexpected drastic noise. In addition, we discussed our preliminary work on approximate graph mining with evolutionary process, non-stationary Bayesian Network structure learning from non-stationary time series data, and Bayesian Network structure learning with text priors imposed by non-parametric hierarchical topic modeling

Flow-based Influence Graph Visual Summarization

Visually mining a large influence graph is appealing yet challenging. People are amazed by pictures of newscasting graph on Twitter, engaged by hidden citation networks in academics, nevertheless often troubled by the unpleasant readability of the underlying visualization. Existing summarization methods enhance the graph visualization with blocked views, but have adverse effect on the latent influence structure. How can we visually summarize a large graph to maximize influence flows? In particular, how can we illustrate the impact of an individual node through the summarization? Can we maintain the appealing graph metaphor while preserving both the overall influence pattern and fine readability? To answer these questions, we first formally define the influence graph summarization problem. Second, we propose an end-to-end framework to solve the new problem. Our method can not only highlight the flow-based influence patterns in the visual summarization, but also inherently support rich graph attributes. Last, we present a theoretic analysis and report our experiment results. Both evidences demonstrate that our framework can effectively approximate the proposed influence graph summarization objective while outperforming previous methods in a typical scenario of visually mining academic citation networks.Comment: to appear in IEEE International Conference on Data Mining (ICDM), Shen Zhen, China, December 201

A survey of frequent subgraph mining algorithms

AbstractGraph mining is an important research area within the domain of data mining. The field of study concentrates on the identification of frequent subgraphs within graph data sets. The research goals are directed at: (i) effective mechanisms for generating candidate subgraphs (without generating duplicates) and (ii) how best to process the generated candidate subgraphs so as to identify the desired frequent subgraphs in a way that is computationally efficient and procedurally effective. This paper presents a survey of current research in the field of frequent subgraph mining and proposes solutions to address the main research issues.</jats:p

Peregrine: A Pattern-Aware Graph Mining System

Graph mining workloads aim to extract structural properties of a graph by exploring its subgraph structures. General purpose graph mining systems provide a generic runtime to explore subgraph structures of interest with the help of user-defined functions that guide the overall exploration process. However, the state-of-the-art graph mining systems remain largely oblivious to the shape (or pattern) of the subgraphs that they mine. This causes them to: (a) explore unnecessary subgraphs; (b) perform expensive computations on the explored subgraphs; and, (c) hold intermediate partial subgraphs in memory; all of which affect their overall performance. Furthermore, their programming models are often tied to their underlying exploration strategies, which makes it difficult for domain users to express complex mining tasks. In this paper, we develop Peregrine, a pattern-aware graph mining system that directly explores the subgraphs of interest while avoiding exploration of unnecessary subgraphs, and simultaneously bypassing expensive computations throughout the mining process. We design a pattern-based programming model that treats "graph patterns" as first class constructs and enables Peregrine to extract the semantics of patterns, which it uses to guide its exploration. Our evaluation shows that Peregrine outperforms state-of-the-art distributed and single machine graph mining systems, and scales to complex mining tasks on larger graphs, while retaining simplicity and expressivity with its "pattern-first" programming approach.Comment: This is the full version of the paper appearing in the European Conference on Computer Systems (EuroSys), 202

Graph set data mining

Graphs are among the most versatile abstract data types in computer science. With the variety comes great adoption in various application fields, such as chemistry, biology, social analysis, logistics, and computer science itself. With the growing capacities of digital storage, the collection of large amounts of data has become the norm in many application fields. Data mining, i.e., the automated extraction of non-trivial patterns from data, is a key step to extract knowledge from these datasets and generate value. This thesis is dedicated to concurrent scalable data mining algorithms beyond traditional notions of efficiency for large-scale datasets of small labeled graphs; more precisely, structural clustering and representative subgraph pattern mining. It is motivated by, but not limited to, the need to analyze molecular libraries of ever-increasing size in the drug discovery process. Structural clustering makes use of graph theoretical concepts, such as (common) subgraph isomorphisms and frequent subgraphs, to model cluster commonalities directly in the application domain. It is considered computationally demanding for non-restricted graph classes and with very few exceptions prior algorithms are only suitable for very small datasets. This thesis discusses the first truly scalable structural clustering algorithm StruClus with linear worst-case complexity. At the same time, StruClus embraces the inherent values of structural clustering algorithms, i.e., interpretable, consistent, and high-quality results. A novel two-fold sampling strategy with stochastic error bounds for frequent subgraph mining is presented. It enables fast extraction of cluster commonalities in the form of common subgraph representative sets. StruClus is the first structural clustering algorithm with a directed selection of structural cluster-representative patterns regarding homogeneity and separation aspects in the high-dimensional subgraph pattern space. Furthermore, a novel concept of cluster homogeneity balancing using dynamically-sized representatives is discussed. The second part of this thesis discusses the representative subgraph pattern mining problem in more general terms. A novel objective function maximizes the number of represented graphs for a cardinality-constrained representative set. It is shown that the problem is a special case of the maximum coverage problem and is NP-hard. Based on the greedy approximation of Nemhauser, Wolsey, and Fisher for submodular set function maximization a novel sampling approach is presented. It mines candidate sets that contain an optimal greedy solution with a probabilistic maximum error. This leads to a constant-time algorithm to generate the candidate sets given a fixed-size sample of the dataset. In combination with a cheap single-pass streaming evaluation of the candidate sets, this enables scalability to datasets with billions of molecules on a single machine. Ultimately, the sampling approach leads to the first distributed subgraph pattern mining algorithm that distributes the pattern space and the dataset graphs at the same time

Quantification of Spatial Parameters in 3D Cellular Constructs Using Graph Theory

Multispectral three-dimensional (3D) imaging provides spatial information for biological structures that cannot be measured by traditional methods. This work presents a method of tracking 3D biological structures to quantify changes over time using graph theory. Cell-graphs were generated based on the pairwise distances, in 3D-Euclidean space, between nuclei during collagen I gel compaction. From these graphs quantitative features are extracted that measure both the global topography and the frequently occurring local structures of the “tissue constructs.” The feature trends can be controlled by manipulating compaction through cell density and are significant when compared to random graphs. This work presents a novel methodology to track a simple 3D biological event and quantitatively analyze the underlying structural change. Further application of this method will allow for the study of complex biological problems that require the quantification of temporal-spatial information in 3D and establish a new paradigm in understanding structure-function relationships