相关论文: More on Comparison Between First Geometric-Arithme…
The atom-bond connectivity (ABC) index is a degree-based molecular descriptor with diverse chemical applications. Recent work of Lin et al. [W. Lin, J. Chen, C. Ma, Y. Zhang, J. Chen, D. Zhang, and F. Jia, On trees with minimal ABC index…
The geometric--arithmetic indices are widely considered in the chemical graph theory in the last decade. The reason of introducing new indices is to gain prediction of target properties of considered molecules that is better than the…
The concept of geometric-arithmetic index was introduced in the chemical graph theory recently, but it has shown to be useful. The aim of this paper is to obtain new inequalities involving the geometric-arithmetic index $GA_1$ and…
There are various topological indices for example distance based topological indices and degree based topological indices etc. In QSAR/QSPR study, physiochemical properties and topological indices for example atom bond connectivity index,…
Topological indices are scientific details of graphs which represents its topology and of the most part graph invariant. In QSAR/QSPR, physico-chemical characteristics and topological indices, for example, atom bond connectivity (ABC) and…
The eccentric connectivity index of a connected graph $G$ is the sum over all vertices $v$ of the product $d_{G}(v) e_{G}(v)$, where $d_{G}(v)$ is the degree of $v$ in $G$ and $e_{G}(v)$ is the maximum distance between $v$ and any other…
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesised that quantitative…
The algebraic connectivity $a(G)$ of a graph $G$ is defined as the second smallest eigenvalue of its Laplacian matrix $L(G)$. It also admits a variational characterization as the minimum of a quadratic form associated with $L(G)$, subject…
The arithmetic-geometric index is a newly proposed degree-based graph invariant in mathematical chemistry. We give a sharp upper bound on the value of this invariant for connected chemical graphs of given order and size and characterize the…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
For a graph $G$ with edge set $E$, let $d(u)$ denote the degree of a vertex $u$ in $G$. The diminished Sombor (DSO) index of $G$ is defined as $DSO(G)=\sum_{uv\in E}\sqrt{(d(u))^2+(d(v))^2}(d(u)+d(v))^{-1}$. The cyclomatic number of a graph…
The concepts of geometric-arithmetic and harmonic indices were introduced in the area of chemical graph theory recently. They have proven to correlate well with physical and chemical properties of some molecules. The aim of this paper is to…
Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…
The problem of characterizing trees with minimal atom-bond-connectivity index (minimal-ABC trees) has a reputation as one of the most demanding recent open optimization problems in mathematical chemistry. Here firstly, we give an…
We introduce the first geometric construction of codes in the sum-rank metric, which we called linearized Algebraic Geometry codes, using quotients of the ring of Ore polynomials with coefficients in the function field of an algebraic…
The eccentric connectivity index of a graph $G$ is $\xi^c(G) = \sum_{v \in V(G)}\varepsilon(v)\deg(v)$, and the eccentric distance sum is $\xi^d(G) = \sum_{v \in V(G)}\varepsilon(v)D(v)$, where $\varepsilon(v)$ is the eccentricity of $v$,…
Topological indices play an important role in mathematical chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR). Recent research indicates that the augmented…
Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…
The eccentric connectivity index $\xi^c$ is a novel distance--based molecular structure descriptor that was recently used for mathematical modeling of biological activities of diverse nature. It is defined as $\xi^c (G) = \sum_{v \in V (G)}…
Quantitative structure-activity relationship assumes a smooth relationship between molecular structure and biological activity. However, activity cliffs defined as pairs of structurally similar compounds with large potency differences break…