Efficient mining of discriminative molecular fragments

Frequent pattern discovery in structured data is receiving an increasing attention in many application areas of sciences. However, the computational complexity and the large amount of data to be explored often make the sequential algorithms unsuitable. In this context high performance distributed computing becomes a very interesting and promising approach. In this paper we present a parallel formulation of the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The application is characterized by a highly irregular tree-structured computation. No estimation is available for task workloads, which show a power-law distribution in a wide range. The proposed approach allows dynamic resource aggregation and provides fault and latency tolerance. These features make the distributed application suitable for multi-domain heterogeneous environments, such as computational Grids. The distributed application has been evaluated on the well known National Cancer Institute’s HIV-screening dataset

Dynamic load balancing for the distributed mining of molecular structures

In molecular biology, it is often desirable to find common properties in large numbers of drug candidates. One family of methods stems from the data mining community, where algorithms to find frequent graphs have received increasing attention over the past years. However, the computational complexity of the underlying problem and the large amount of data to be explored essentially render sequential algorithms useless. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. This problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely, a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiverinitiated load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening data set, where we were able to show close-to linear speedup in a network of workstations. The proposed approach also allows for dynamic resource aggregation in a non dedicated computational environment. These features make it suitable for large-scale, multi-domain, heterogeneous environments, such as computational grids

Shared-Memory Parallel Maximal Clique Enumeration

We present shared-memory parallel methods for Maximal Clique Enumeration (MCE) from a graph. MCE is a fundamental and well-studied graph analytics task, and is a widely used primitive for identifying dense structures in a graph. Due to its computationally intensive nature, parallel methods are imperative for dealing with large graphs. However, surprisingly, there do not yet exist scalable and parallel methods for MCE on a shared-memory parallel machine. In this work, we present efficient shared-memory parallel algorithms for MCE, with the following properties: (1) the parallel algorithms are provably work-efficient relative to a state-of-the-art sequential algorithm (2) the algorithms have a provably small parallel depth, showing that they can scale to a large number of processors, and (3) our implementations on a multicore machine shows a good speedup and scaling behavior with increasing number of cores, and are substantially faster than prior shared-memory parallel algorithms for MCE.Comment: 10 pages, 3 figures, proceedings of the 25th IEEE International Conference on. High Performance Computing, Data, and Analytics (HiPC), 201

Efficient Subgraph Matching on Billion Node Graphs

The ability to handle large scale graph data is crucial to an increasing number of applications. Much work has been dedicated to supporting basic graph operations such as subgraph matching, reachability, regular expression matching, etc. In many cases, graph indices are employed to speed up query processing. Typically, most indices require either super-linear indexing time or super-linear indexing space. Unfortunately, for very large graphs, super-linear approaches are almost always infeasible. In this paper, we study the problem of subgraph matching on billion-node graphs. We present a novel algorithm that supports efficient subgraph matching for graphs deployed on a distributed memory store. Instead of relying on super-linear indices, we use efficient graph exploration and massive parallel computing for query processing. Our experimental results demonstrate the feasibility of performing subgraph matching on web-scale graph data.Comment: VLDB201

Core Decomposition in Multilayer Networks: Theory, Algorithms, and Applications

Multilayer networks are a powerful paradigm to model complex systems, where multiple relations occur between the same entities. Despite the keen interest in a variety of tasks, algorithms, and analyses in this type of network, the problem of extracting dense subgraphs has remained largely unexplored so far. In this work we study the problem of core decomposition of a multilayer network. The multilayer context is much challenging as no total order exists among multilayer cores; rather, they form a lattice whose size is exponential in the number of layers. In this setting we devise three algorithms which differ in the way they visit the core lattice and in their pruning techniques. We then move a step forward and study the problem of extracting the inner-most (also known as maximal) cores, i.e., the cores that are not dominated by any other core in terms of their core index in all the layers. Inner-most cores are typically orders of magnitude less than all the cores. Motivated by this, we devise an algorithm that effectively exploits the maximality property and extracts inner-most cores directly, without first computing a complete decomposition. Finally, we showcase the multilayer core-decomposition tool in a variety of scenarios and problems. We start by considering the problem of densest-subgraph extraction in multilayer networks. We introduce a definition of multilayer densest subgraph that trades-off between high density and number of layers in which the high density holds, and exploit multilayer core decomposition to approximate this problem with quality guarantees. As further applications, we show how to utilize multilayer core decomposition to speed-up the extraction of frequent cross-graph quasi-cliques and to generalize the community-search problem to the multilayer setting

Similarity-Aware Spectral Sparsification by Edge Filtering

In recent years, spectral graph sparsification techniques that can compute ultra-sparse graph proxies have been extensively studied for accelerating various numerical and graph-related applications. Prior nearly-linear-time spectral sparsification methods first extract low-stretch spanning tree from the original graph to form the backbone of the sparsifier, and then recover small portions of spectrally-critical off-tree edges to the spanning tree to significantly improve the approximation quality. However, it is not clear how many off-tree edges should be recovered for achieving a desired spectral similarity level within the sparsifier. Motivated by recent graph signal processing techniques, this paper proposes a similarity-aware spectral graph sparsification framework that leverages efficient spectral off-tree edge embedding and filtering schemes to construct spectral sparsifiers with guaranteed spectral similarity (relative condition number) level. An iterative graph densification scheme is introduced to facilitate efficient and effective filtering of off-tree edges for highly ill-conditioned problems. The proposed method has been validated using various kinds of graphs obtained from public domain sparse matrix collections relevant to VLSI CAD, finite element analysis, as well as social and data networks frequently studied in many machine learning and data mining applications