Related papers: Counting Tree-Like Multigraphs with a Given Number…
Counting non-isomorphic tree-like multigraphs that include self-loops and multiple edges is an important problem in combinatorial enumeration, with applications in chemical graph theory, polymer science, and network modeling. Traditional…
Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molecular descriptor used to study specific physicochemical…
It is known that any chordal graph on $n$ vertices can be represented as the intersection of $n$ subtrees in a tree on $n$ nodes. This fact is recently used in [2] to generate random chordal graphs on $n$ vertices by generating $n$ subtrees…
Reconstruction of evolutionary relationships between species is an important topic in the field of computational biology. Pairwise compatibility graphs (PCGs) are used to model such relationships. A graph is a PCG if its edges can be…
The problem of counting occurrences of query graphs in a large data graph, known as subgraph counting, is fundamental to several domains such as genomics and social network analysis. Many important special cases (e.g. triangle counting)…
We study the problem of connecting the parts of a multipartite graph using a minimum number of edges under a matching constraint. We introduce interconnection trees, defined as matchings whose projections onto the quotient graph form a…
In this paper we study a natural generalization of both {\sc $k$-Path} and {\sc $k$-Tree} problems, namely, the {\sc Subgraph Isomorphism} problem. In the {\sc Subgraph Isomorphism} problem we are given two graphs $F$ and $G$ on $k$ and $n$…
Tanglegrams are a special class of graphs appearing in applications concerning cospeciation and coevolution in biology and computer science. They are formed by identifying the leaves of two rooted binary trees. We give an explicit formula…
We consider a problem of enumerating chemical graphs from given constraints concerning their structures, which has an important application to a novel method for the inverse QSAR/QSPR recently proposed. In this paper, the structure of a…
Subgraph counting aims to count occurrences of a template T in a given network G(V, E). It is a powerful graph analysis tool and has found real-world applications in diverse domains. Scaling subgraph counting problems is known to be memory…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target molecule, plays an important role in chemistry and drug discovery. This task is usually modeled as a search problem. Recently, data-driven methods have…
A chief problem in phylogenetics and database theory is the computation of a maximum consistent tree from a set of rooted or unrooted trees. A standard input are triplets, rooted binary trees on three leaves, or quartets, unrooted binary…
We prove that finding a rooted subtree with at least $k$ leaves in a digraph is a fixed parameter tractable problem. A similar result holds for finding rooted spanning trees with many leaves in digraphs from a wide family $\cal L$ that…
A monotone drawing of a graph G is a straight-line drawing of G such that every pair of vertices is connected by a path that is monotone with respect to some direction. Trees, as a special class of graphs, have been the focus of several…
We show an $\widetilde{O}(m^{1.5} \epsilon^{-1})$ time algorithm that on a graph with $m$ edges and $n$ vertices outputs its spanning tree count up to a multiplicative $(1+\epsilon)$ factor with high probability, improving on the previous…
We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of…
We present an exact algorithm for computing all common subgraphs with the maximum number of vertices across multiple graphs. Our approach is further extended to handle the connected Maximum Common Subgraph (MCS), identifying the largest…
In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…
Acting on time-critical events by processing ever growing social media or news streams is a major technical challenge. Many of these data sources can be modeled as multi-relational graphs. Continuous queries or techniques to search for rare…