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A method for considering a weighted directed graph with an accuracy of up to a given partition of the set of vertices is proposed. The resulting digraph (the splitting graph) does not contain arcs inside each partition element, and the arcs…
Wiener index, defined as the sum of distances between all unordered pairs of vertices, is one of the most popular molecular descriptors. It is well known that among 2-vertex connected graphs on $n\ge 3$ vertices, the cycle $C_n$ attains the…
The Wiener index of a graph $W(G)$ is a well studied topological index for graphs. An outstanding problem of \v{S}olt{\'e}s is to find graphs $G$ such that $W(G)=W(G-v)$ for all vertices $v\in V(G)$, with the only known example being…
In this paper, we prove a collection of results on graphical indices. We determine the extremal graphs attaining the maximal generalized Wiener index (e.g. the hyper-Wiener index) among all graphs with given matching number or independence…
Motivated by chemical applications, we revisit and extend a family of positive definite kernels for graphs based on the detection of common subtrees, initially proposed by Ramon et al. (2003). We propose new kernels with a parameter to…
The energy of a molecular graph is a popular parameter that is defined as the sum of the absolute values of a graph's eigenvalues. It is well known that the energy is related to the matching polynomial and thus also to the Hosoya index via…
This paper presents new lower bounds for the first general Zagreb index $Z_{\alpha}(G)$ involving two, three, and four arbitrary degrees of vertices of a simple graph $G$. For the special cases $\alpha = 2$ and $\alpha = -2$, the results…
The Wiener polarity index of a graph is defined as the number of unordered pairs of vertices at distance three. In recent years, this topological index was extensively studied since it has many known applications in chemistry and also in…
The eccentric sequence of a connected graph $G$ is the nondecreasing sequence of the eccentricities of its vertices. The Wiener index of $G$ is the sum of the distances between all unordered pairs of vertices of $G$. The unique trees that…
The Zagreb index of a hypergraph is defined as the sum of the squares of the degrees of its vertices. A connected $k$-uniform hypergraph with $n$ vertices and $m$ edges is called bicyclic if $n=m(k-1)-1$. In this paper, we determine the…
Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening a large chemical space in silico. A successful approach for representing molecules is to treat them as a graph and…
We find a universal lower bound on locally accessible information for arbitrary bipartite quantum ensembles, when one of the parties is two-dimensional. In higher dimensions and in higher number of parties, the lower bound is on accessible…
The {\em atom-bond connectivity (ABC) index} is a degree-based graph topological index that found chemical applications. The problem of complete characterization of trees with minimal $ABC$ index is still an open problem.…
The Wiener index of a connected graph is the sum of the distances between all unordered pairs of vertices. We provide formulae for the minimum Wiener index of simple triangulations and quadrangulations with connectivity at least $c$, and…
Over all graphs (or unicyclic graphs) of a given order, we characterise those graphs that minimise or maximise the number of connected induced subgraphs. For each of these classes, we find that the graphs that minimise the number of…
Let ${\mathcal G}_n$ be the set of class of graphs of order $n$. 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…
Alcoholism is one of the most common diseases in the world. This type of substance abuse leads to mental and physical dependence on ethanol-containing drinks. Alcoholism is accompanied by progressive degradation of the personality and…
The atom-bond connectivity (ABC) index is a degree-based molecular descriptor that found diverse chemical applications. Characterizing trees with minimum ABC-index remained an elusive open problem even after serious attempts and is…
Let $I(G)$ be a topological index of a graph. If $I(G+e)<I(G)$ (or $I(G+e)>I(G)$, respectively) for each edge $e\not\in G$, then $I(G)$ is monotonically decreasing (or increasing, respectively) with the addition of edges. In this article,…
In this paper, we study topological indices in random spiro chains via a martingale approach. In which their explicit analytical expressions of the exact distribution, expected value and variance are obtained. As n goes to infinity, the…