Related papers: Algorithms for Computing Wiener Indices of Acyclic…
In this paper, we present a novel workflow consisting of algebraic algorithms and data structures for fast and topologically accurate conversion of vector data models such as Boundary Representations into voxels (topological voxelization);…
The atom graph of a graph is the graph whose vertices are the atoms obtained by clique minimal separator decomposition of this graph, and whose edges are the edges of all possible atom trees of this graph. We provide two efficient…
The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries. Similarly as…
Fullerenes are molecules in the form of cage-like polyhedra, consisting solely of carbon atoms. Fullerene graphs are mathematical models of fullerene molecules. The transmission of a vertex $v$ of a graph is the sum of distances from $v$ to…
Let $S$ be a set of vertices of a connected graph $G$. The Steiner distance of $S$ is the minimum size of a connected subgraph of $G$ containing all the vertices of $S$. The sum of all Steiner distances on sets of size $k$ is called the…
In this paper, we investigate various algebraic and graph theoretic properties of the distance matrix of a graph. Two graphs are $D$-cospectral if their distance matrices have the same spectrum. We construct infinite pairs of $D$-cospectral…
Topological indices are numerical invariants derived from molecular graphs and play an important role in characterizing chemical compounds and predicting their properties. Among the earliest descriptors are the classical Zagreb indices…
Let G=(V,E) be a graph with f:V\to Z_+ a function assigning degree bounds to vertices. We present the first efficient algebraic algorithm to find an f-factor. The time is \tilde{O}(f(V)^{\omega}). More generally for graphs with integral…
Applications in chemistry motivated mathematicians to define different topological indices for different types of graphs. The Hyper-Zagreb index (HM) is an important tool as it integrates the first and the second Zagreb indices. In this…
The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…
The Wiener index of a network, introduced by the chemist Harry Wiener, is the sum of distances between all pairs of nodes in the network. This index, originally used in chemical graph representations of the non-hydrogen atoms of a molecule,…
A probabilistic version of the Weisfeiler-Leman algorithm for computing the coherent closure of a colored graph is suggested. The algorithm is Monte Carlo and runs in time $ O(n^{1+\omega}\log^2 n) $, where $ n $ is the number of vertices…
Let $Sz(G),Sz^*(G)$ and $W(G)$ be the Szeged index, revised Szeged index and Wiener index of a graph $G.$ In this paper, the graphs with the fourth, fifth, sixth and seventh largest Wiener indices among all unicyclic graphs of order…
We make connections of a counting problem of Eulerian cycles for undirected graphs to homological spectral graph theory, and formulate explicitly a trace formula that identifies the number of Eulerian circuits on an Eulerian graph with the…
A topological index is a real number which is derived from a network or a graph by mathematically that characterizes the whole of its structural properties. Recently, there are various topological indices that have been introduced in…
The Wiener index $W(G)$ of a graph $G$ is one of the most well-known topological indices, which is defined as the sum of distances between all pairs of vertices of $G$. The diameter $D(G)$ of $G$ is the maximum distance between all pairs of…
The vertex PI index is a distance--based molecular structure descriptor, that recently found numerous chemical applications. In order to increase diversity of this topological index for bipartite graphs, we introduce weighted version…
Tiered graph autoencoders provide the architecture and mechanisms for learning tiered latent representations and latent spaces for molecular graphs that explicitly represent and utilize groups (e.g., functional groups). This enables the…
Interaction networks are of central importance in post-genomic molecular biology, with increasing amounts of data becoming available by high-throughput methods. Examples are gene regulatory networks or protein interaction maps. The main…
The first Zagreb index $M_{1}(G)$ is equal to the sum of squares of the degrees of the vertices, and the second Zagreb index $M_{2}(G)$ is equal to the sum of the products of the degrees of pairs of adjacent vertices of the underlying…