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We introduce Graphical Algebraic Geometry (GAG), a family of diagrammatic languages extending the Graphical Linear Algebra programme. We construct several languages within this family and prove that they are universal and complete for the…

The proper connection number $pc(G)$ of a connected graph $G$ is defined as the minimum number of colors needed to color its edges, so that every pair of distinct vertices of $G$ is connected by at least one path in $G$ such that no two…

Graph Neural Networks (GNNs) have emerged as a structurally natural approach for molecular toxicity prediction, operating directly on atomic connectivity without the information loss inherent to fixed-length fingerprints. However, the…

Let $G$ be a connected graph having more than two vertices and let $d_i$ denote the degree of vertex $v_i$ in $G$. Let $E(G)$ represent the edge set of $G$. Then, the augmented Sombor (ASO) index of $G$ is defined as $ASO(G) = \sum_{v_i v_j…

Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…

A method to search for local structural similarities in proteins at atomic resolution is presented. It is demonstrated that a huge amount of structural data can be handled within a reasonable CPU time by using a conventional relational…

We define a graded multiplication on the vector space of essential paths on a graph $G$ (a tree) and show that it is associative. In most interesting applications, this tree is an ADE Dynkin diagram. The vector space of length preserving…

The topic is the average order $A(G)$ of a connected induced subgraph of a graph $G$. This generalizes, to graphs in general, the average order of a subtree of a tree. In 1984, Jamison proved that the average order, over all trees of order…

We investigate the utility of geometric (Clifford) algebras (GA) methods in two specific applications to quantum information science. First, using the multiparticle spacetime algebra (MSTA, the geometric algebra of a relativistic…

The \emph{$k$-restricted edge-connectivity} of a graph $G$, denoted by $\lambda_k(G)$, is defined as the minimum size of an edge set whose removal leaves exactly two connected components each containing at least $k$ vertices. This graph…

The generalized $k$-connectivity $\kappa_{k}(G)$ of a graph $G$, which was introduced by Chartrand et al.(1984) is a generalization of the concept of vertex connectivity. Let $G$ and $H$ be nontrivial connected graphs. Recently, Li et al.…

Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree…

We examine the quantity \[S(G) = \sum_{uv\in E(G)} \min(\text{deg } u, \text{deg } v)\] over sets of graphs with a fixed number of edges. The main result shows the maximum possible value of $S(G)$ is achieved by three different classes of…

The distinguishing number (index) $D(G)$ ($D'(G)$) of a graph $G$ is the least integer $d$ such that $G$ has an vertex labeling (edge labeling) with $d$ labels that is preserved only by a trivial automorphism. Let $G$ be a connected graph…

Boesch and Chen (SIAM J. Appl. Math., 1978) introduced the cut-version of the generalized edge-connectivity, named $k$-edge-connectivity. For any integer $k$ with $2\leq k\leq n$, the {\em $k$-edge-connectivity} of a graph $G$, denoted by…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

The Wiener index of a graph is the sum of the distances between all pairs of vertices, it has been one of the main descriptors that correlate achemical compound's molecular graph with experimentally gathered data regarding the compound's…

The {\em metric dimension} of a graph $\Gamma$ is the least number of vertices in a set with the property that the list of distances from any vertex to those in the set uniquely identifies that vertex. We consider the Grassmann graph…

In this paper, we introduce a connection between two classical concepts of graph theory: \; metric dimension and distinguishing number. For a given graph $G$, let ${\rm dim}(G)$ and $D(G)$ represent its metric dimension and distinguishing…

In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices…