Related papers: On the Irregularity of Some Molecular Structures
Let G be an n-vertex graph with m edges. The degree deviation measure of G is defined as s(G)=sum v in V(G)|degG(v)-(2m/n)|, where n and m are the number of vertices and edges of G, respectively. The aim of this paper is to prove the…
The total $\sigma$-irregularity is given by $ \sigma_t(G) = \sum_{\{u,v\} \subseteq V(G)} \left(d_G(u) - d_G(v)\right)^2, $ where $d_G(z)$ indicates the degree of a vertex $z$ within the graph $G$. It is known that the graphs maximizing…
Local Irregularity Conjecture states that every simple connected graph, except special cacti, can be decomposed into at most three locally irregular graphs, i.e., graphs in which adjacent vertices have different degrees. The connected…
Topological relations between three degree-based invariants of a connected graph G are investigated. We present novel inequalities including M1(G), M2(G) and F(G), and show that in all cases equality holds if G is a regular or a semiregular…
There is powerful relation between the chemical behaviour of chemical compounds and their molecular structures. Topological indices defined on these chemical molecular structures are capable to predict physical properties, chemical…
The Fibonacci index of a graph is the number of its stable sets. This parameter is widely studied and has applications in chemical graph theory. In this paper, we establish tight upper bounds for the Fibonacci index in terms of the…
Judging the significance and reproducibility of quantitative research requires a good understanding of relevant uncertainties, but it is often unclear how well these have been evaluated and what they imply. Reported scientific uncertainties…
Introduction: molecular geometry, the three-dimensional arrangement of atoms within a molecule, is fundamental to understanding chemical reactivity, physical properties, and biological activity. The prevailing models used to describe…
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…
In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry,…
In \cite{2012a}, Abdo and Dimitov defined the total irregularity of a graph $G=(V,E)$ as \hskip3.3cm $\rm irr_{t}$$(G) = \frac{1}{2}\sum_{u,v\in V}|d_{G}(u)-d_{G}(v)|, $ \noindent where $d_{G}(u)$ denotes the vertex degree of a vertex $u\in…
We introduce a novel method, called Dispersion Entropy for Graph Signals, $DE_G$, as a powerful tool for analysing the irregularity of signals defined on graphs. We demonstrate the effectiveness of $DE_G$ in detecting changes in the…
A graph is regularizable if it is possible to assign weights to its edges so that all nodes have the same degree. Weights can be positive, nonnegative or arbitrary as soon as the regularization degree is not null. Positive and nonnegative…
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…
Undetected anomalies in time series can trigger catastrophic failures in safety-critical systems, such as chemical plant explosions or power grid outages. Although many detection methods have been proposed, their performance remains unclear…
This work aims to assess the molecular architectures of anti-tuberculosis drugs using both degree-based topological indices and novel distance based indices. We can represent the chemical arrangement as a graph, with atoms serving as the…
Regular $A_n$-, $B_n$- and $C_n$-crystals are edge-colored directed graphs, with ordered colors $1,2,...,n$, which are related to representations of quantized algebras $U_q(\mathfrak{sl}_{n+1})$, $U_q(\mathfrak{sp}_{2n})$ and…
We consider the universality for the trace invariants of $c_1 N \times \cdots \times c_D N$ tensors with i.i.d. complex random elements. In the case $c_1 = \cdots = c_D$, Gurau derived the universality in the limit $N \to \infty$ by…
In this paper, we tackle the problem of measuring similarity among graphs that represent real objects with noisy data. To account for noise, we relax the definition of similarity using the maximum weighted co-$k$-plex relaxation method,…
We consider here 6-regular plane graphs whose faces have size 1, 2 or 3. In Section 2 a practical enumeration method is given that allowed us to enumerate them up to 53 vertices. Subsequently, in Section 3 we enumerate all possible symmetry…