On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60. - Tymofii Yu. Nikolaienko; Eugene S. Kryachko; Grygoriy A. Dolgonos (J. Comput. Chem., 2018)

Ensembling machine learning models to boost molecular affinity prediction. - Maksym Druchok; Dzvenymyra Yarish; Sofiya Garkot; Tymofii Yu. Nikolaienko; Oleksandr Gurbych (Comput. Biol. Chem., 2021)

Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network. - Tymofii Yu. Nikolaienko; Oleksandr Gurbych; Maksym Druchok (J. Comput. Chem., 2022)