Convex Graph Invariant Relaxations For Graph Edit Distance

The edit distance between two graphs is a widely used measure of similarity that evaluates the smallest number of vertex and edge deletions/insertions required to transform one graph to another. It is NP-hard to compute in general, and a large number of heuristics have been proposed for approximating this quantity. With few exceptions, these methods generally provide upper bounds on the edit distance between two graphs. In this paper, we propose a new family of computationally tractable convex relaxations for obtaining lower bounds on graph edit distance. These relaxations can be tailored to the structural properties of the particular graphs via convex graph invariants. Specific examples that we highlight in this paper include constraints on the graph spectrum as well as (tractable approximations of) the stability number and the maximum-cut values of graphs. We prove under suitable conditions that our relaxations are tight (i.e., exactly compute the graph edit distance) when one of the graphs consists of few eigenvalues. We also validate the utility of our framework on synthetic problems as well as real applications involving molecular structure comparison problems in chemistry.Comment: 27 pages, 7 figure

Structural Rounding: Approximation Algorithms for Graphs Near an Algorithmically Tractable Class

We develop a framework for generalizing approximation algorithms from the structural graph algorithm literature so that they apply to graphs somewhat close to that class (a scenario we expect is common when working with real-world networks) while still guaranteeing approximation ratios. The idea is to edit a given graph via vertex- or edge-deletions to put the graph into an algorithmically tractable class, apply known approximation algorithms for that class, and then lift the solution to apply to the original graph. We give a general characterization of when an optimization problem is amenable to this approach, and show that it includes many well-studied graph problems, such as Independent Set, Vertex Cover, Feedback Vertex Set, Minimum Maximal Matching, Chromatic Number, (l-)Dominating Set, Edge (l-)Dominating Set, and Connected Dominating Set. To enable this framework, we develop new editing algorithms that find the approximately-fewest edits required to bring a given graph into one of a few important graph classes (in some cases these are bicriteria algorithms which simultaneously approximate both the number of editing operations and the target parameter of the family). For bounded degeneracy, we obtain an O(r log{n})-approximation and a bicriteria (4,4)-approximation which also extends to a smoother bicriteria trade-off. For bounded treewidth, we obtain a bicriteria (O(log^{1.5} n), O(sqrt{log w}))-approximation, and for bounded pathwidth, we obtain a bicriteria (O(log^{1.5} n), O(sqrt{log w} * log n))-approximation. For treedepth 2 (related to bounded expansion), we obtain a 4-approximation. We also prove complementary hardness-of-approximation results assuming P != NP: in particular, these problems are all log-factor inapproximable, except the last which is not approximable below some constant factor 2 (assuming UGC)

Malware Classification based on Call Graph Clustering

Each day, anti-virus companies receive tens of thousands samples of potentially harmful executables. Many of the malicious samples are variations of previously encountered malware, created by their authors to evade pattern-based detection. Dealing with these large amounts of data requires robust, automatic detection approaches. This paper studies malware classification based on call graph clustering. By representing malware samples as call graphs, it is possible to abstract certain variations away, and enable the detection of structural similarities between samples. The ability to cluster similar samples together will make more generic detection techniques possible, thereby targeting the commonalities of the samples within a cluster. To compare call graphs mutually, we compute pairwise graph similarity scores via graph matchings which approximately minimize the graph edit distance. Next, to facilitate the discovery of similar malware samples, we employ several clustering algorithms, including k-medoids and DBSCAN. Clustering experiments are conducted on a collection of real malware samples, and the results are evaluated against manual classifications provided by human malware analysts. Experiments show that it is indeed possible to accurately detect malware families via call graph clustering. We anticipate that in the future, call graphs can be used to analyse the emergence of new malware families, and ultimately to automate implementation of generic detection schemes.Comment: This research has been supported by TEKES - the Finnish Funding Agency for Technology and Innovation as part of its ICT SHOK Future Internet research programme, grant 40212/0

Tree Edit Distance Learning via Adaptive Symbol Embeddings

Metric learning has the aim to improve classification accuracy by learning a distance measure which brings data points from the same class closer together and pushes data points from different classes further apart. Recent research has demonstrated that metric learning approaches can also be applied to trees, such as molecular structures, abstract syntax trees of computer programs, or syntax trees of natural language, by learning the cost function of an edit distance, i.e. the costs of replacing, deleting, or inserting nodes in a tree. However, learning such costs directly may yield an edit distance which violates metric axioms, is challenging to interpret, and may not generalize well. In this contribution, we propose a novel metric learning approach for trees which we call embedding edit distance learning (BEDL) and which learns an edit distance indirectly by embedding the tree nodes as vectors, such that the Euclidean distance between those vectors supports class discrimination. We learn such embeddings by reducing the distance to prototypical trees from the same class and increasing the distance to prototypical trees from different classes. In our experiments, we show that BEDL improves upon the state-of-the-art in metric learning for trees on six benchmark data sets, ranging from computer science over biomedical data to a natural-language processing data set containing over 300,000 nodes.Comment: Paper at the International Conference of Machine Learning (2018), 2018-07-10 to 2018-07-15 in Stockholm, Swede

Evolutionary distances in the twilight zone -- a rational kernel approach

Phylogenetic tree reconstruction is traditionally based on multiple sequence alignments (MSAs) and heavily depends on the validity of this information bottleneck. With increasing sequence divergence, the quality of MSAs decays quickly. Alignment-free methods, on the other hand, are based on abstract string comparisons and avoid potential alignment problems. However, in general they are not biologically motivated and ignore our knowledge about the evolution of sequences. Thus, it is still a major open question how to define an evolutionary distance metric between divergent sequences that makes use of indel information and known substitution models without the need for a multiple alignment. Here we propose a new evolutionary distance metric to close this gap. It uses finite-state transducers to create a biologically motivated similarity score which models substitutions and indels, and does not depend on a multiple sequence alignment. The sequence similarity score is defined in analogy to pairwise alignments and additionally has the positive semi-definite property. We describe its derivation and show in simulation studies and real-world examples that it is more accurate in reconstructing phylogenies than competing methods. The result is a new and accurate way of determining evolutionary distances in and beyond the twilight zone of sequence alignments that is suitable for large datasets.Comment: to appear in PLoS ON

An Efficient Rank Based Approach for Closest String and Closest Substring

This paper aims to present a new genetic approach that uses rank distance for solving two known NP-hard problems, and to compare rank distance with other distance measures for strings. The two NP-hard problems we are trying to solve are closest string and closest substring. For each problem we build a genetic algorithm and we describe the genetic operations involved. Both genetic algorithms use a fitness function based on rank distance. We compare our algorithms with other genetic algorithms that use different distance measures, such as Hamming distance or Levenshtein distance, on real DNA sequences. Our experiments show that the genetic algorithms based on rank distance have the best results

Enzyme selection for optical mapping is hard

Includes bibliographical references.2015 Summer.The process of assembling a genome, without access to a reference genome, is prone to a type of error called a misassembly error. These errors are difficult to detect and can mimic true, biological variation. Optical mapping data has been shown to have the potential to reduce misassembly errors in draft genomes. Optical mapping data is generated using digestion enzymes on a genome. In this paper, we formulate the problem of selecting optimal digestion enzymes to create the most informative optical map. We show this process in NP-hard and W[1]-hard. We also propose and evaluate a machine learning method using a support vector machine and feature reduction to estimate the optimal enzymes. Using this method, we were able to predict two optimal enzymes exactly and estimate three more within reasonable similarity

Geometric, Feature-based and Graph-based Approaches for the Structural Analysis of Protein Binding Sites : Novel Methods and Computational Analysis

In this thesis, protein binding sites are considered. To enable the extraction of information from the space of protein binding sites, these binding sites must be mapped onto a mathematical space. This can be done by mapping binding sites onto vectors, graphs or point clouds. To finally enable a structure on the mathematical space, a distance measure is required, which is introduced in this thesis. This distance measure eventually can be used to extract information by means of data mining techniques