Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

The enthalpies of aqua-, amino-, ethylenediamino-, and other metal complexes are modeled using the descriptor calculated from the weights of molecular graph local invariants (LIs). Two concepts of weighing LIs in the modeling of enthalpies of the complexes are juxtaposed: (1) sampling of the LI increments; (2) sampling of the so-called LI correlation weights. The enthalpy calculations with the use of the LI increments provide the following statistical characteristics: n = 79, r = 0.9983, s = 31.9 kJ/mol, and F = 23142 (learning sample); n = 79, r = 0.9984, s = 38.3 kJ/mol, and F = 23834 (control sample). Statistical characteristics of the calculations with the LI correlation weights are as follows: n = 79, r = 0.9991, s = 23.6 kJ/mol, and F = 41266 (learning sample); n = 79, r = 0.9989,5 = 28.8 kJ/mol, and F = 34476 (control sample).