Tymofii Yu. Nikolaienko, Oleksandr Gurbych, Maksym Druchok. Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network. Journal of Computational Chemistry, 43(10):728-739, 2022. [doi]
@article{NikolaienkoGD22,
title = {Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network},
author = {Tymofii Yu. Nikolaienko and Oleksandr Gurbych and Maksym Druchok},
year = {2022},
doi = {10.1002/jcc.26831},
url = {https://doi.org/10.1002/jcc.26831},
researchr = {https://researchr.org/publication/NikolaienkoGD22},
cites = {0},
citedby = {0},
journal = {Journal of Computational Chemistry},
volume = {43},
number = {10},
pages = {728-739},
}