no code implementations • 18 Jan 2024 • Alexander Telepov, Artem Tsypin, Kuzma Khrabrov, Sergey Yakukhnov, Pavel Strashnov, Petr Zhilyaev, Egor Rumiantsev, Daniel Ezhov, Manvel Avetisian, Olga Popova, Artur Kadurin
A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e. g., an ability to activate or suppress a specific protein via binding to it.
1 code implementation • 9 Sep 2019 • Alexander Ryabov, Petr Zhilyaev
The developed NN XC functionals show good results when applied to systems that are not presented in the training/test data.
Computational Physics Chemical Physics