Maximum Cliques in Protein Structure Comparison

Computing the similarity between two protein structures is a crucial task in molecular biology, and has been extensively investigated. Many protein structure comparison methods can be modeled as maximum clique problems in specific k-partite graphs, referred here as alignment graphs. In this paper, we propose a new protein structure comparison method based on internal distances (DAST) which is posed as a maximum clique problem in an alignment graph. We also design an algorithm (ACF) for solving such maximum clique problems. ACF is first applied in the context of VAST, a software largely used in the National Center for Biotechnology Information, and then in the context of DAST. The obtained results on real protein alignment instances show that our algorithm is more than 37000 times faster than the original VAST clique solver which is based on Bron & Kerbosch algorithm. We furthermore compare ACF with one of the fastest clique finder, recently conceived by Ostergard. On a popular benchmark (the Skolnick set) we observe that ACF is about 20 times faster in average than the Ostergard's algorithm

On combinatorial optimisation in analysis of protein-protein interaction and protein folding networks

Abstract: Protein-protein interaction networks and protein folding networks represent prominent research topics at the intersection of bioinformatics and network science. In this paper, we present a study of these networks from combinatorial optimisation point of view. Using a combination of classical heuristics and stochastic optimisation techniques, we were able to identify several interesting combinatorial properties of biological networks of the COSIN project. We obtained optimal or near-optimal solutions to maximum clique and chromatic number problems for these networks. We also explore patterns of both non-overlapping and overlapping cliques in these networks. Optimal or near-optimal solutions to partitioning of these networks into non-overlapping cliques and to maximum independent set problem were discovered. Maximal cliques are explored by enumerative techniques. Domination in these networks is briefly studied, too. Applications and extensions of our findings are discussed

Solving Maximum Clique Problem for Protein Structure Similarity

A basic assumption of molecular biology is that proteins sharing close three-dimensional (3D) structures are likely to share a common function and in most cases derive from a same ancestor. Computing the similarity between two protein structures is therefore a crucial task and has been extensively investigated. Evaluating the similarity of two proteins can be done by finding an optimal one-to-one matching between their components, which is equivalent to identifying a maximum weighted clique in a specific "alignment graph". In this paper we present a new integer programming formulation for solving such clique problems. The model has been implemented using the ILOG CPLEX Callable Library. In addition, we designed a dedicated branch and bound algorithm for solving the maximum cardinality clique problem. Both approaches have been integrated in VAST (Vector Alignment Search Tool) - a software for aligning protein 3D structures largely used in NCBI (National Center for Biotechnology Information). The original VAST clique solver uses the well known Bron and Kerbosh algorithm (BK). Our computational results on real life protein alignment instances show that our branch and bound algorithm is up to 116 times faster than BK for the largest proteins

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

Parallel Maximum Clique Algorithms with Applications to Network Analysis and Storage

We propose a fast, parallel maximum clique algorithm for large sparse graphs that is designed to exploit characteristics of social and information networks. The method exhibits a roughly linear runtime scaling over real-world networks ranging from 1000 to 100 million nodes. In a test on a social network with 1.8 billion edges, the algorithm finds the largest clique in about 20 minutes. Our method employs a branch and bound strategy with novel and aggressive pruning techniques. For instance, we use the core number of a vertex in combination with a good heuristic clique finder to efficiently remove the vast majority of the search space. In addition, we parallelize the exploration of the search tree. During the search, processes immediately communicate changes to upper and lower bounds on the size of maximum clique, which occasionally results in a super-linear speedup because vertices with large search spaces can be pruned by other processes. We apply the algorithm to two problems: to compute temporal strong components and to compress graphs.Comment: 11 page

Mining Maximal Cliques from an Uncertain Graph

We consider mining dense substructures (maximal cliques) from an uncertain graph, which is a probability distribution on a set of deterministic graphs. For parameter 0 < {\alpha} < 1, we present a precise definition of an {\alpha}-maximal clique in an uncertain graph. We present matching upper and lower bounds on the number of {\alpha}-maximal cliques possible within an uncertain graph. We present an algorithm to enumerate {\alpha}-maximal cliques in an uncertain graph whose worst-case runtime is near-optimal, and an experimental evaluation showing the practical utility of the algorithm.Comment: ICDE 201

Fine-grained Search Space Classification for Hard Enumeration Variants of Subset Problems

We propose a simple, powerful, and flexible machine learning framework for (i) reducing the search space of computationally difficult enumeration variants of subset problems and (ii) augmenting existing state-of-the-art solvers with informative cues arising from the input distribution. We instantiate our framework for the problem of listing all maximum cliques in a graph, a central problem in network analysis, data mining, and computational biology. We demonstrate the practicality of our approach on real-world networks with millions of vertices and edges by not only retaining all optimal solutions, but also aggressively pruning the input instance size resulting in several fold speedups of state-of-the-art algorithms. Finally, we explore the limits of scalability and robustness of our proposed framework, suggesting that supervised learning is viable for tackling NP-hard problems in practice.Comment: AAAI 201