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<p>This study aims to introduce novel temperature-based topological descriptors such as Temperature Harmonic-Geometric index, Temperature Geometric-Harmonic index, Temperature SS index and Temperature Geometric-Arithmetic index derived from the concept of vertex temperature, defined as a function of degree and graph order. These indices are used to enhance structural interpretation and predictive modelling within QSPR/QSAR frameworks. The framework initiates by establishing mathematical definitions and expressions for the proposed indices, followed by sensitivity analysis to assess their discriminative capacity in distinguishing molecular isomers. To further explore their applicability, two structured graph families <i>n</i>-sunlet and mongolian tent graphs are considered where these indices are computed using vertex and edge partitions. It lays foundational work for temperature-based descriptors and highlights their theoretical potential in both combinatorial graph analysis and chemical modelling.</p>

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Predictive performance and degeneracy of temperature-based indices through QSPR analysis and computation of n-Sunlet and Mongolian tent graphs

  • 期刊论文

  • 发表日期：

    2025年10月31日

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  • A. Usha,
  • M. C. Shanmukha,
  • B. S. Swapna,
  • K. C. Shilpa

摘要

This study aims to introduce novel temperature-based topological descriptors such as Temperature Harmonic-Geometric index, Temperature Geometric-Harmonic index, Temperature SS index and Temperature Geometric-Arithmetic index derived from the concept of vertex temperature, defined as a function of degree and graph order. These indices are used to enhance structural interpretation and predictive modelling within QSPR/QSAR frameworks. The framework initiates by establishing mathematical definitions and expressions for the proposed indices, followed by sensitivity analysis to assess their discriminative capacity in distinguishing molecular isomers. To further explore their applicability, two structured graph families n-sunlet and mongolian tent graphs are considered where these indices are computed using vertex and edge partitions. It lays foundational work for temperature-based descriptors and highlights their theoretical potential in both combinatorial graph analysis and chemical modelling.