Estimating the hydrogen bond strength by machine learning approaches
Nahera Samangani, Stefan Zahn · ChemRxiv · 2025
The capabilities of regression models was investigated to predict the hydrogen bond energy based on partial charges, bond orders, bond distances and element types. Support vector regression in combination with gradient boosting resulted in a mean absolute percentage error of 3 % which is a significant improvement compared to previous models. The best models include Löwdin partial charges and bond orders from BLYP or B3LYP with the def2-SVP double-ζ basis set. All models were fitted on coupled cluster energies with singles, doubles and perturbative triples extrapolated to the complete basis set limit.