Graph Convolutional Neural Networks as "General-Purpose" Property Predictors: The Universality and Limits of Applicability. - Vadim Korolev; Artem A. Mitrofanov; Alexandru Korotcov; Valery Tkachenko (J. Chem. Inf. Model., 2020)

Size doesn't matter: predicting physico- or biochemical properties based on dozens of molecules. - Kirill Karpov; Artem A. Mitrofanov; Vadim Korolev; Valery Tkachenko (CoRR, 2021)

PyRad: A software shell for simulating radiolysis with Qball package. - Nikolai Andreadi; Artem A. Mitrofanov; Artem Eliseev; Petr Matveev; Stepan Kalmykov; Vladimir Petrov (J. Comput. Chem., 2021)

Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules. - Nikolai Andreadi; Dmitry V. Zankov; Kirill Karpov; Artem A. Mitrofanov (J. Comput. Chem., 2022)

Coarse-Grained Crystal Graph Neural Networks for Reticular Materials Design. - Vadim Korolev; Artem A. Mitrofanov (J. Chem. Inf. Model., 2024)

Data-Driven Prediction of Structures of Metal-Organic Frameworks. - Elizaveta I. Yakovenko; Iurii M. Nevolin; Anatoliy A. Chasovskikh; Artem A. Mitrofanov; Vadim V. Korolev (J. Chem. Inf. Model., 2025)