Related papers: Predicting Melting Points by the Graovac-Pisanski …
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…
Neural Networks (GNNs) have revolutionized the molecular discovery to understand patterns and identify unknown features that can aid in predicting biophysical properties and protein-ligand interactions. However, current models typically…
Ionic Liquids (ILs) provide a promising solution for CO$_2$ capture and storage to mitigate global warming. However, identifying and designing the high-capacity IL from the giant chemical space requires expensive, and exhaustive simulations…
In theoretical chemistry, distance-based molecular structure descriptors are used for modeling physical, pharmacologic, biological and other properties of chemical compounds. We introduce a generalized Wiener polarity index $W_k (G)$ as the…
Accurate prediction of Global Warming Potential (GWP) is essential for assessing the environmental impact of chemical processes and materials. Traditional GWP prediction models rely predominantly on molecular structure, overlooking critical…
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…
Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple…
A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-relationship (QSPR) models. It is tested in models pertaining…
The weighted Szeged index and the weighted vertex-PI index of a connected graph $G$ are defined as $wSz(G) = \sum_{e=uv \in E(G)} (deg (u) + deg (v))n_u(e)n_v(e)$ and $wPI_v(G) = \sum_{e=uv \in E(G)} (deg(u) + deg(v))( n_u(e) + n_v(e))$,…
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 melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
Recently a novel framework has been proposed for designing the molecular structure of chemical compounds using both artificial neural networks (ANNs) and mixed integer linear programming (MILP). In the framework, we first define a feature…
Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…
Vulnerability measures and topological indices are crucial in solving various problems such as the stability of the communication networks and development of mathematical models for chemical compounds. In 1947, Harry Wiener introduced a…
In the paper we develop new methods for calculating the two well-known topological indices, the degree-distance and the Gutman index. Firstly, we prove that the Wiener index of a double vertex-weighted graph can be computed from the Wiener…
The Wiener index (i.e., the total distance or the transmission number), defined as the sum of distances between all unordered pairs of vertices in a graph, is one of the most popular molecular descriptors. In this article we summarize some…
Protein molecules can be approximated by discrete polygonal chains of amino acids. Standard topological tools can be applied to the smoothening of the polygons to introduce a topological classification of proteins, for example, using the…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
Topological indices are parameters associated with graphs that have many applications in different areas such as mathematical chemistry. Among various topological indices, the Wiener index is classical \cite{w}. In this paper, we prove a…
A topological index of a graph $G$ is a numerical quantity that describes its topology. Reverse degree-based topological indices play an important role in finding topological descriptors. Azacitidine, Decitabine, and Guadecitabine are…