179 citations · 539 across the 12 of their papers we have counts for
3 papers · 1 filter
Size doesn't matter: predicting physico- or biochemical properties based on dozens of molecules
Kirill Karpov, Artem Mitrofanov, Vadim Korolev +1
The use of machine learning in chemistry has become a common practice. At the same time, despite the success of modern machine learning methods, the lack of data limits their use.…
Parametrization of Non-Bonded Force Field Terms for Metal-Organic Frameworks Using Machine Learning Approach
Vadim V. Korolev, Yurii M. Nevolin, Thomas A. Manz +1
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOF…
Relationships between distortions of inorganic framework and band gap of layered hybrid halide perovskites
Ekaterina I. Marchenko, Vadim V. Korolev, Sergey A. Fateev +4
The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties…