This study presents a comprehensive statistical analysis of various topological indices in relation to the heat of formation for the Titanium Diboride \((TiB_2)\) network. By investigating numerous topological indices, we apply a rational curve-fitting approach to forecast and explain the enthalpy of formation, a critical thermodynamic parameter influencing the constancy and reactivity of \((TiB_2)\) . The Randic index, the Atom-Bond Connectivity (ABC) index, the Geometric-Arithmetic (GA) index, and the Zagreb index are some of the molecular graph-based indices, we calculate and investigate statistically against heat of formation data. The ABC index demonstrated a significant positive relation with heat of formation with a Pearson’s correlation coefficient value of 0.984 and the GA index with 0.972 that fell just short in this instance, indicating both could be used to serve as predictive descriptors. We identify important patterns and correlations among the heat of formation and topological indices rational curve fitting method. Allowing to our findings, the curve-fitting model not only produces correct predictions but also improves our knowledge of the molecular interactions underlying the \((TiB_2)\) network.
