Related papers: On the Irregularity of Some Molecular Structures
We investigate topological, combinatorial, statistical, and enumeration properties of finite graphs with high Kolmogorov complexity (almost all graphs) using the novel incompressibility method. Example results are: (i) the mean and variance…
Graph anomaly detection is critical in domains such as healthcare and economics, where identifying deviations can prevent substantial losses. Existing unsupervised approaches strive to learn a single model capable of detecting both…
The {\it total irregularity} of a simple undirected graph $G$ is defined as ${\rm irr}_t(G) =$ $\frac{1}{2}\sum_{u,v \in V(G)}$ $\left| d_G(u)-d_G(v) \right|$, where $d_G(u)$ denotes the degree of a vertex $u \in V(G)$. Obviously, ${\rm…
This work presents ideas for the determination of complete experiments using graphs, which are based on a recently published, modified form of Moravcsik's theorem. The lucid representation of complete experiments in terms of graphs, which…
A locally irregular graph is a graph whose adjacent vertices have distinct degrees, a regular graph is a graph where each vertex has the same degree and a locally regular graph is a graph where for every two adjacent vertices u, v, their…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…
Theoretical molecular descriptors alias topological indices are a convenient means for expressing in a numerical form the chemical structure encoded in a molecular graph. The structure descriptors derived from molecular graphs are widely…
Quantitative Structure-Property Relationship (QSPR) analysis plays a crucial role in predicting physicochemical properties and biological activities of pharmaceutical compounds, aiding in drug design and optimization. This study focuses on…
Grebinski and Kucherov (1998) and Alon et al. (2004-2005) study the problem of learning a hidden graph for some especial cases, such as hamiltonian cycle, cliques, stars, and matchings. This problem is motivated by problems in chemical…
The regularity of systolically extremal surfaces is a notoriously difficult problem already discussed by M. Gromov in 1983, who proposed an argument toward the existence of $L^2$-extremizers exploiting the theory of $r$-regularity developed…
This paper will study topological, geometrical and measure-theoretical properties of the real Fibonacci map. Our goal was to figure out if this type of recurrence really gives any pathological examples and to compare it with the infinitely…
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…
Finding the common structural features of two molecules is a fundamental task in cheminformatics. Most drugs are small molecules, which can naturally be interpreted as graphs. Hence, the task is formalized as maximum common subgraph…
In low dimensions, conformal anomaly has profound influence on the critical behavior of random surfaces with extrinsic curvature rigidity $1/\a$. We illustrate this by making a small $D$ expansion of rigid random surfaces, where a…
The fcc Lennard-Jones crystal is used as a generic model of solid to study the elastic properties of thin films as a function of thickness and temperature. The Monte Carlo algorithm is used to calculate the average deformations along the…
The total irregularity of a simple undirected graph $G$ is denoted by $irr_t(G)$ and is defined as $irr_t(G) = \frac{1}{2}\sum\limits_{u,v \in V(G)}|d(u) - d(v)|$. In this paper, the concept called edge-transformation in relation to total…
Albertson defined the irregularity of a graph $G$ as $irr(G)=\sum\limits_{uv\in E(G)}|d_G(u)-d_G(v)|$. For a graph $G$ with $n$ vertices, $m$ edges, maximum degree $\Delta$, and $d=\left\lfloor \frac{\Delta m}{\Delta n-m}\right\rfloor$, we…
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space.…
Measurement incompatibility--the impossibility of jointly measuring certain quantum observables--is a fundamental resource for quantum information processing. We develop a graph-theoretic framework for quantifying this resource for large…