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Author

Mikhail Kabeshov

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Open access 2026

Do humans and large language models agree on the quality of synthesis plans?

This work evaluated the agreement between LLMs and expert chemists on holistic evaluations of the retrosynthetic routes and found no agreement on holistic evaluations of the retrosynthetic routes.

Varvara Voinarovska, Rocío Mercado, Mikhail Kabeshov et al. · 1 citation
Open access Sep 2026

BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules

A Python software package denoted BONAFIDE is introduced, which facilitates the calculation of descriptors for atoms and bonds in molecules, by providing a unified interface that bridges diverse cheminformatics and quantum chemistry tools, and accelerates the development of robust machine learning models.

L. Sigmund, Michele Assante, Matthew Ball et al. · 0 citations

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