Modeling Graphs with Vertex Replacement Grammars

One of the principal goals of graph modeling is to capture the building blocks of network data in order to study various physical and natural phenomena. Recent work at the intersection of formal language theory and graph theory has explored the use of graph grammars for graph modeling. However, existing graph grammar formalisms, like Hyperedge Replacement Grammars, can only operate on small tree-like graphs. The present work relaxes this restriction by revising a different graph grammar formalism called Vertex Replacement Grammars (VRGs). We show that a variant of the VRG called Clustering-based Node Replacement Grammar (CNRG) can be efficiently extracted from many hierarchical clusterings of a graph. We show that CNRGs encode a succinct model of the graph, yet faithfully preserves the structure of the original graph. In experiments on large real-world datasets, we show that graphs generated from the CNRG model exhibit a diverse range of properties that are similar to those found in the original networks.Comment: Accepted as a regular paper at IEEE ICDM 2019. 15 pages, 9 figure

Modeling Graph Languages with Grammars Extracted via Tree Decompositions

Work on probabilistic models of natural language tends to focus on strings and trees, but there is increasing interest in more general graph-shaped structures since they seem to be better suited for representing natural language semantics, ontologies, or other varieties of knowledge structures. However, while there are relatively simple approaches to defining generative models over strings and trees, it has proven more challenging for more general graphs. This paper describes a natural generalization of the n-gram to graphs, making use of Hyperedge Replacement Grammars to define generative models of graph languages.9 page(s

On external presentations of infinite graphs

The vertices of a finite state system are usually a subset of the natural numbers. Most algorithms relative to these systems only use this fact to select vertices. For infinite state systems, however, the situation is different: in particular, for such systems having a finite description, each state of the system is a configuration of some machine. Then most algorithmic approaches rely on the structure of these configurations. Such characterisations are said internal. In order to apply algorithms detecting a structural property (like identifying connected components) one may have first to transform the system in order to fit the description needed for the algorithm. The problem of internal characterisation is that it hides structural properties, and each solution becomes ad hoc relatively to the form of the configurations. On the contrary, external characterisations avoid explicit naming of the vertices. Such characterisation are mostly defined via graph transformations. In this paper we present two kind of external characterisations: deterministic graph rewriting, which in turn characterise regular graphs, deterministic context-free languages, and rational graphs. Inverse substitution from a generator (like the complete binary tree) provides characterisation for prefix-recognizable graphs, the Caucal Hierarchy and rational graphs. We illustrate how these characterisation provide an efficient tool for the representation of infinite state systems

Growing Graphs with Hyperedge Replacement Graph Grammars

Discovering the underlying structures present in large real world graphs is a fundamental scientific problem. In this paper we show that a graph's clique tree can be used to extract a hyperedge replacement grammar. If we store an ordering from the extraction process, the extracted graph grammar is guaranteed to generate an isomorphic copy of the original graph. Or, a stochastic application of the graph grammar rules can be used to quickly create random graphs. In experiments on large real world networks, we show that random graphs, generated from extracted graph grammars, exhibit a wide range of properties that are very similar to the original graphs. In addition to graph properties like degree or eigenvector centrality, what a graph "looks like" ultimately depends on small details in local graph substructures that are difficult to define at a global level. We show that our generative graph model is able to preserve these local substructures when generating new graphs and performs well on new and difficult tests of model robustness.Comment: 18 pages, 19 figures, accepted to CIKM 2016 in Indianapolis, I

Towards Interpretable Graph Modeling with Vertex Replacement Grammars

An enormous amount of real-world data exists in the form of graphs. Oftentimes, interesting patterns that describe the complex dynamics of these graphs are captured in the form of frequently reoccurring substructures. Recent work at the intersection of formal language theory and graph theory has explored the use of graph grammars for graph modeling and pattern mining. However, existing formulations do not extract meaningful and easily interpretable patterns from the data. The present work addresses this limitation by extracting a special type of vertex replacement grammar, which we call a KT grammar, according to the Minimum Description Length (MDL) heuristic. In experiments on synthetic and real-world datasets, we show that KT-grammars can be efficiently extracted from a graph and that these grammars encode meaningful patterns that represent the dynamics of the real-world system.Comment: 10 pages, 9 figures, accepted at IEEE BigData 201

Inferring Chemical Reaction Patterns Using Rule Composition in Graph Grammars

Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like merging, splitting, and isomerisation of molecules. It is often convenient, in particular in the analysis of larger systems, to summarize several subsequent reactions into a single composite chemical reaction. We use a generic approach for composing graph grammar rules to define a chemically useful rule compositions. We iteratively apply these rule compositions to elementary transformations in order to automatically infer complex transformation patterns. This is useful for instance to understand the net effect of complex catalytic cycles such as the Formose reaction. The automatically inferred graph grammar rule is a generic representative that also covers the overall reaction pattern of the Formose cycle, namely two carbonyl groups that can react with a bound glycolaldehyde to a second glycolaldehyde. Rule composition also can be used to study polymerization reactions as well as more complicated iterative reaction schemes. Terpenes and the polyketides, for instance, form two naturally occurring classes of compounds of utmost pharmaceutical interest that can be understood as "generalized polymers" consisting of five-carbon (isoprene) and two-carbon units, respectively

Generic Strategies for Chemical Space Exploration

Computational approaches to exploring "chemical universes", i.e., very large sets, potentially infinite sets of compounds that can be constructed by a prescribed collection of reaction mechanisms, in practice suffer from a combinatorial explosion. It quickly becomes impossible to test, for all pairs of compounds in a rapidly growing network, whether they can react with each other. More sophisticated and efficient strategies are therefore required to construct very large chemical reaction networks. Undirected labeled graphs and graph rewriting are natural models of chemical compounds and chemical reactions. Borrowing the idea of partial evaluation from functional programming, we introduce partial applications of rewrite rules. Binding substrate to rules increases the number of rules but drastically prunes the substrate sets to which it might match, resulting in dramatically reduced resource requirements. At the same time, exploration strategies can be guided, e.g. based on restrictions on the product molecules to avoid the explicit enumeration of very unlikely compounds. To this end we introduce here a generic framework for the specification of exploration strategies in graph-rewriting systems. Using key examples of complex chemical networks from sugar chemistry and the realm of metabolic networks we demonstrate the feasibility of a high-level strategy framework. The ideas presented here can not only be used for a strategy-based chemical space exploration that has close correspondence of experimental results, but are much more general. In particular, the framework can be used to emulate higher-level transformation models such as illustrated in a small puzzle game