ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Degree-based graph energies as molecular descriptors in QSPR analysis

Sourav Mondal, Prosanta Sarkar, and Zahid Raza

Research Institute of Sciences and Engineering, University of Sharjah, Sharjah, United Arab Emirates

E-mail: souravmath94@gmail.com

Received: 25 November 2025  Accepted: 2 January 2026

Abstract:

One of the primary objectives in spectral graph theory is to explore how a graph’s structural properties are reflected in the algebraic features of its associated matrices. Among the fundamental tools in this field are the adjacency matrix and graph energy, both of which hold significant theoretical and practical importance. A topological index is a numerical descriptor derived from a molecular graph that captures information about its structure and connectivity, and is commonly used to correlate molecular structure with various physical, chemical, or biological properties. It is considered as numerical molecular descriptor. Degree-based molecular descriptors, in particular, have been extensively studied in the literature. For each such descriptor, a corresponding modified adjacency matrix and an associated graph energy can be defined. This study primarily investigates these extended graph energies based on several well-known degree-based descriptors, emphasizing their usefulness in modeling structure–property relationships through regression analysis.

Keywords: Molecular graph; Graph energy; Molecular descriptor; QSPR analysis; 05C92

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04648-1

Chemical Papers 80 (4) 3773–3786 (2026)