Maximum common subgraph isomorphism algorithms for the matching of chemical structures

The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks

On Spectral Graph Embedding: A Non-Backtracking Perspective and Graph Approximation

Graph embedding has been proven to be efficient and effective in facilitating graph analysis. In this paper, we present a novel spectral framework called NOn-Backtracking Embedding (NOBE), which offers a new perspective that organizes graph data at a deep level by tracking the flow traversing on the edges with backtracking prohibited. Further, by analyzing the non-backtracking process, a technique called graph approximation is devised, which provides a channel to transform the spectral decomposition on an edge-to-edge matrix to that on a node-to-node matrix. Theoretical guarantees are provided by bounding the difference between the corresponding eigenvalues of the original graph and its graph approximation. Extensive experiments conducted on various real-world networks demonstrate the efficacy of our methods on both macroscopic and microscopic levels, including clustering and structural hole spanner detection.Comment: SDM 2018 (Full version including all proofs

Fast and simple connectivity in graph timelines

In this paper we study the problem of answering connectivity queries about a \emph{graph timeline}. A graph timeline is a sequence of undirected graphs $G_1,\ldots,G_t$ on a common set of vertices of size $n$ such that each graph is obtained from the previous one by an addition or a deletion of a single edge. We present data structures, which preprocess the timeline and can answer the following queries: - forall$(u,v,a,b)$ -- does the path $u\to v$ exist in each of $G_a,\ldots,G_b$? - exists$(u,v,a,b)$ -- does the path $u\to v$ exist in any of $G_a,\ldots,G_b$? - forall2$(u,v,a,b)$ -- do there exist two edge-disjoint paths connecting $u$ and $v$ in each of $G_a,\ldots,G_b$ We show data structures that can answer forall and forall2 queries in $O(\log n)$ time after preprocessing in $O(m+t\log n)$ time. Here by $m$ we denote the number of edges that remain unchanged in each graph of the timeline. For the case of exists queries, we show how to extend an existing data structure to obtain a preprocessing/query trade-off of $\langle O(m+\min(nt, t^{2-\alpha})), O(t^\alpha)\rangle$ and show a matching conditional lower bound.Comment: 21 pages, extended abstract to appear in WADS'1

Context-Free Path Querying by Matrix Multiplication

Graph data models are widely used in many areas, for example, bioinformatics, graph databases. In these areas, it is often required to process queries for large graphs. Some of the most common graph queries are navigational queries. The result of query evaluation is a set of implicit relations between nodes of the graph, i.e. paths in the graph. A natural way to specify these relations is by specifying paths using formal grammars over the alphabet of edge labels. An answer to a context-free path query in this approach is usually a set of triples (A, m, n) such that there is a path from the node m to the node n, whose labeling is derived from a non-terminal A of the given context-free grammar. This type of queries is evaluated using the relational query semantics. Another example of path query semantics is the single-path query semantics which requires presenting a single path from the node m to the node n, whose labeling is derived from a non-terminal A for all triples (A, m, n) evaluated using the relational query semantics. There is a number of algorithms for query evaluation which use these semantics but all of them perform poorly on large graphs. One of the most common technique for efficient big data processing is the use of a graphics processing unit (GPU) to perform computations, but these algorithms do not allow to use this technique efficiently. In this paper, we show how the context-free path query evaluation using these query semantics can be reduced to the calculation of the matrix transitive closure. Also, we propose an algorithm for context-free path query evaluation which uses relational query semantics and is based on matrix operations that make it possible to speed up computations by using a GPU.Comment: 9 pages, 11 figures, 2 table

Fully polynomial FPT algorithms for some classes of bounded clique-width graphs

Parameterized complexity theory has enabled a refined classification of the difficulty of NP-hard optimization problems on graphs with respect to key structural properties, and so to a better understanding of their true difficulties. More recently, hardness results for problems in P were achieved using reasonable complexity theoretic assumptions such as: Strong Exponential Time Hypothesis (SETH), 3SUM and All-Pairs Shortest-Paths (APSP). According to these assumptions, many graph theoretic problems do not admit truly subquadratic algorithms, nor even truly subcubic algorithms (Williams and Williams, FOCS 2010 and Abboud, Grandoni, Williams, SODA 2015). A central technique used to tackle the difficulty of the above mentioned problems is fixed-parameter algorithms for polynomial-time problems with polynomial dependency in the fixed parameter (P-FPT). This technique was introduced by Abboud, Williams and Wang in SODA 2016 and continued by Husfeldt (IPEC 2016) and Fomin et al. (SODA 2017), using the treewidth as a parameter. Applying this technique to clique-width, another important graph parameter, remained to be done. In this paper we study several graph theoretic problems for which hardness results exist such as cycle problems (triangle detection, triangle counting, girth, diameter), distance problems (diameter, eccentricities, Gromov hyperbolicity, betweenness centrality) and maximum matching. We provide hardness results and fully polynomial FPT algorithms, using clique-width and some of its upper-bounds as parameters (split-width, modular-width and $P\_4$-sparseness). We believe that our most important result is an ${\cal O}(k^4 \cdot n + m)$-time algorithm for computing a maximum matching where $k$ is either the modular-width or the $P\_4$-sparseness. The latter generalizes many algorithms that have been introduced so far for specific subclasses such as cographs, $P\_4$-lite graphs, $P\_4$-extendible graphs and $P\_4$-tidy graphs. Our algorithms are based on preprocessing methods using modular decomposition, split decomposition and primeval decomposition. Thus they can also be generalized to some graph classes with unbounded clique-width