Science is rich in abstract concepts that capture complex processes astonishingly simple ways. A prominent example the reduction of molecules to graphs. This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing way forward three major obstacles circuit molecular systems: Operator ordering, parameter initialization and initial state preparation...

Drug Discovery is a fundamental and ever-evolving field of research. The design new candidate molecules requires large amounts time money, computational methods are being increasingly employed to cut these costs. Machine learning ideal for the potential molecules, which naturally represented as graphs. Graph generation revolutionized by deep methods, molecular one its most promising application...

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive is a promising paradigm it utilizes self-supervision signals has no requirements for human annotations. However, prior works fail incorporate fundamental domain knowledge into semantics thus ignore the correlations b...

In past years, topological indices are introduced to measure the characters of chemical molecules. Thus, the study of these topological indices has raised large attention in the field of chemical science, biology science and pharmaceutical science. In this paper, by virtue of molecular structure analysis, we determine the total Szeged index, vertex-edge Wiener index and edge hyper-Wiener index ...

This study presents some mathematical methods for estimating the critical properties of 40 different types of alkanes and their derivatives including critical temperature, critical pressure and critical volume. This algorithm used QSPR modeling based on graph theory, several structural indices, and geometric descriptors of chemical compounds. Multiple linear regression was used to estimate the ...

mathematical chemistry is a branch of theoretical chemistry for discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. in theoretical chemistry, distance-based molecular structure descriptors are used for modeling physical, pharmacologic, biological and other properties of chemical compounds. the wiener polarity index ...

A molecular graph M is a simple graph in which atoms and chemical bonds are the vertices and edges of M, respectively. The molecular graph M is called a fullerene graph, if M is the molecular graph of a fullerene molecule. It is well-known that such molecules exist for even integers n ≥ 24 or n = 20. The aim of this paper is to investigate the topological properties of a class of fullerene mole...