179 citations · 539 across the 12 of their papers we have counts for
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Artificial bees collect diverse conformers of small organic molecules
Anastasiia Smirnova, Maxim Yablonskiy, Ekaterina Marchenko +3
The conformational mobility of organic molecules defined as a variability of practically accessible conformers plays a critical role in determining electronic, chemical, and physic…
Coarse-grained crystal graph neural networks for reticular materials design
Vadim Korolev, Artem Mitrofanov
Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various field…
Toward Accurate Interpretable Predictions of Materials Properties within Transformer Language Models
Vadim Korolev, Pavel Protsenko
Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into…