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Cross-validation strategies in QSPR modelling of chemical reactions

Rakhimbekova A.; Akhmetshin T.N.; Minibaeva G.I.; Nugmanov R.I.; Gimadiev T.R.; Madzhidov T.I.; Baskin I.I.; Varnek A. (2021)

In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold cross-validation (CV) procedure gives an ‘optimistically’ biased ...
Kinetic and equilibrium parameters of [4+2] cycloaddition reaction of 2,6-dimethylnaphthalene with 4-phenyl-1,2,4-triazoline-3,5-dione

Kiselev V.; Kashaeva E.; Potapova L.; Kornilov D.; Konovalov A. (2014)

© 2014 Springer Science+Business Media New York. Kinetic parameters of forward and retro Diels-Alder reactions between 2,6-dimethylnaphthalene and 4-phenyl-1,2,4-triazolinedione were determined, as well as the equilibrium ...
Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow

Madzhidov T.I.; Rakhimbekova A.; Afonina V.A.; Gimadiev T.R.; Mukhametgaleev R.N.; Nugmanov R.I.; Baskin I.I.; Varnek A. (2021)

The synthesis of the desired chemical compound is the main task of synthetic organic chemistry. The predictions of reaction conditions and some important quantitative characteristics of chemical reactions as yield and ...
Pressure, temperature, and solvent effects on the rates of reactions of 3,4-dihydro-2H-pyran with tetracyanoethylene and 4-phenyl-1,2,4-triazoline-3,5-dione

Kiselev V.; Anikin O.; Kornilov D.; Kolesnikova A.; Shulyatev A.; Sedov I.; Gubaidullin A. (2019)

© 2019, Springer Science+Business Media, Inc. The effects of high hydrostatic pressure, temperature, and solvent on the rates of reactions of tetracyanoethylene (1) and 4-phenyl-1,2,4-triazoline-3,5-dione (2) with ...
Studying the effect of high pressure on the cycloaddition reactions of maleic anhydride and substituted anthracenes

Kiselev V.; Shakirova I.; Kornilov D.; Kashaeva E.; Potapova L.; Konovalov A. (2013)

The kinetics (rate, activation, and volume) of the high-pressure (up to 2500 bar) Diels-Alder reactions of maleic anhydride with 9-phenylanthracene and 9,10-dimethylanthracene in toluene is investigated. © 2013 Pleiades ...
Variable Activity of Reagents with C=C and N=N Bonds in Cycloaddition Reactions

Anikin O.; Kornilov D.; Nikitina T.; Kiselev V. (2018)

© 2018, Pleiades Publishing, Ltd. Data on rates and enthalpies of the reactions of quadricyclane (4) and diadamantylidene (5) with N-phenylmaleimide (1), 4-phenyl-1,2,4-triazoline-3,5-dione (2), and tetracyanoethylene (3) ...
ОБ ИЗМЕНЕНИИ ВНИМАНИЯ В НЕРАВНОВЕСНЫХ ПСИХИЧЕСКИХ СОСТОЯНИЯХ

Воронцова Юлия; Ермолаев Виктор Владимирович (2020)

В статье представлены эмпирические данные изучения изменения внимания водителей, находящихся в неравновесных психических состояниях. Исследование проводилось с помощью аппаратно-программных комплексов. Авторами обнаружено, ...

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