ДФ 64.051.001 – ...
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Перегляд ДФ 64.051.001 – ... за Автор "Berdnyk, M.I."
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Документ Метод L1-регуляризації для опису фізико-хімічних властивостей молекул(Харків: ХНУ імені В.Н. Каразіна, 2021) Бердник, Михайло Ігоревич; Berdnyk, M.I.Berdnyk M. I. L1-regularization method for the description of the physical and chemical properties of molecules. Qualification scholarly paper: a manuscript. Thesis submitted for obtaining the Doctor of Philosophy degree in Natural Sciences, Speciality 102 – Chemistry. – V. N. Karazin Kharkiv National University, Ministry of Education and Science of Ukraine, Kharkiv, 2021 This thesis focuses on the study of the possibilities of L1-regularization application in the construction of "structure-activity" chemometric models and quantum chemical calculations. To perform the tasks of the thesis, an original set of programs has been developed that implement various statistical (chemometric) approaches to the construction of regression models and analysis of their prognostic properties. A set of quantum chemical programs has also been created, in which L1- regularization is used to construct wave functions of methods that take into account electronic correlation.