Ligand-Based Virtual Screening Based on the Graph Edit Distance

Chemical compounds can be represented as attributed graphs. An attributed graph is a mathematical model of an object composed of two types of representations: nodes and edges. Nodes are individual components, and edges are relations between these components. In this case, pharmacophore-type node descriptions are represented by nodes and chemical bounds by edges. If we want to obtain the bioactivity dissimilarity between two chemical compounds, a distance between attributed graphs can be used. The Graph Edit Distance allows computing this distance, and it is defined as the cost of transforming one graph into another. Nevertheless, to define this dissimilarity, the transformation cost must be properly tuned. The aim of this paper is to analyse the structural-based screening methods to verify the quality of the Harper transformation costs proposal and to present an algorithm to learn these transformation costs such that the bioactivity dissimilarity is properly defined in a ligand-based virtual screening application. The goodness of the dissimilarity is represented by the classification accuracy. Six publicly available datasets—CAPST, DUD-E, GLL&GDD, NRLiSt-BDB, MUV and ULS-UDS—have been used to validate our methodology and show that with our learned costs, we obtain the highest ratios in identifying the bioactivity similarity in a structurally diverse group of molecules.

An Edge-Based Approach for Virtual Network Embedding Based on the Graph Edit Distance

Virtualization and resource isolation techniques have enabled the efficient sharing of networked resources. How to control network resource allocation accurately and flexibly has gradually become a research hotspot due to the growth in user demands. Therefore, this paper presents a new edge-based virtual network embedding approach to studying this problem that employs a graph edit distance method to accurately control resource usage. In particular, to manage network resources efficiently, we restrict the use conditions of network resources and restrict the structure based on common substructure isomorphism and an improved spider monkey optimization algorithm is employed to prune redundant information from the substrate network. Experimental results showed that the proposed method achieves better performance than existing algorithms in terms of resource management capacity, including energy savings and the revenue-cost ratio.

Redefining the Graph Edit Distance

Graph edit distance has been used since 1983 to compare objects in machine learning when these objects are represented by attributed graphs instead of vectors. In these cases, the graph edit distance is usually applied to deduce a distance between attributed graphs. This distance is defined as the minimum amount of edit operations (deletion, insertion and substitution of nodes and edges) needed to transform a graph into another. Since now, it has been stated that the distance properties have to be applied [(1) non-negativity (2) symmetry (3) identity and (4) triangle inequality] to the involved edit operations in the process of computing the graph edit distance to make the graph edit distance a metric. In this paper, we show that there is no need to impose the triangle inequality in each edit operation. This is an important finding since in pattern recognition applications, the classification ratio usually maximizes in the edit operation combinations (deletion, insertion and substitution of nodes and edges) that the triangle inequality is not fulfilled.

Graph Edit Distance Learning via Modeling Optimum Matchings with Constraints

Graph edit distance (GED) is a fundamental measure for graph similarity analysis in many real applications. GED computation has known to be NP-hard and many heuristic methods are proposed. GED has two inherent characteristics: multiple optimum node matchings and one-to-one node matching constraints. However, these two characteristics have not been well considered in the existing learning-based methods, which leads to suboptimal models. In this paper, we propose a novel GED-specific loss function that simultaneously encodes the two characteristics. First, we propose an optimal partial node matching-based regularizer to encode multiple optimum node matchings. Second, we propose a plane intersection-based regularizer to impose the one-to-one constraints for the encoded node matchings. We use the graph neural network on the association graph of the two input graphs to learn the cross-graph representation. Our experiments show that our method is 4.2x-103.8x more accurate than the state-of-the-art methods on real-world benchmark graphs.

Similar Supergraph Search Based on Graph Edit Distance

Subgraph and supergraph search methods are promising techniques for the development of new drugs. For example, the chemical structure of favipiravir—an antiviral treatment for influenza—resembles the structure of some components of RNA. Represented as graphs, such compounds are similar to a subgraph of favipiravir. However, the existing supergraph search methods can only discover compounds that match exactly. We propose a novel problem, called similar supergraph search, and design an efficient algorithm to solve it. The problem is to identify all graphs in a database that are similar to any subgraph of a query graph, where similarity is defined as edit distance. Our algorithm represents the set of candidate subgraphs by a code tree, which it uses to efficiently compute edit distance. With a distance threshold of zero, our algorithm is equivalent to an existing efficient algorithm for exact supergraph search. Our experiments show that the computation time increased exponentially as the distance threshold increased, but increased sublinearly with the number of graphs in the database.

Sea Turtle Facial Recognition Using Map Graphs of Scales

Individual identification of sea turtles is important to study their biology and aide in conservation efforts. Traditional methods for identifying sea turtles that rely on physical or GPS tags can be expensive, and difficult to implement. Alternatively, the scale structure on the side of a turtle's head has been shown to be specific to the individual and stable over its lifetime, and therefore can be used as the individual's "fingerprint". Here we propose a novel facial recognition method where an image of a sea turtle is converted into a graph (network) with nodes representing scales, and edges connecting two scales that share a border. The topology of the graph is used to differentiate species. We additionally develop a robust metric to compare turtles based on a correspondence between nodes generated by a coherent point drift algorithm and computing a graph edit distance to identify individual turtles with over 94% accuracy. By representing the special and topological features of sea turtle scales as a graph, we perform more accurate individual identification which is robust under different imaging conditions and may be adapted for a wider number of species.

Upper Bounding Graph Edit Distance Based on Rings and Machine Learning

The graph edit distance (GED) is a flexible distance measure which is widely used for inexact graph matching. Since its exact computation is [Formula: see text]-hard, heuristics are used in practice. A popular approach is to obtain upper bounds for GED via transformations to the linear sum assignment problem with error-correction (LSAPE). Typically, local structures and distances between them are employed for carrying out this transformation, but recently also machine learning techniques have been used. In this paper, we formally define a unifying framework LSAPE-GED for transformations from GED to LSAPE. We also introduce rings, a new kind of local structures designed for graphs where most information resides in the topology rather than in the node labels. Furthermore, we propose two new ring-based heuristics RING and RING-ML, which instantiate LSAPE-GED using the traditional and the machine learning-based approach for transforming GED to LSAPE, respectively. Extensive experiments show that using rings for upper bounding GED significantly improves the state of the art on datasets where most information resides in the graphs’ topologies. This closes the gap between fast but rather inaccurate LSAPE-based heuristics and more accurate but significantly slower GED algorithms based on local search.