Mirela Puleva

University of Luxembourg — LU

Materials Science · Physical Sciences

4h-index42citations8works5.32yr avg
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Research Topics

Machine Learning in Materials Science(6), Advanced Chemical Physics Studies(2), Computational Drug Discovery Methods(2), Electron and X-Ray Spectroscopy Techniques(2), Protein Structure and Dynamics(1)

Publications8 total

Advancing density functional tight-binding method for large organic molecules through equivariant neural networks
Physical Chemistry Chemical Physics·2026· 1 citedOpen Access
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
Nature Communications·2025· 4 citedOpen Access
Advancing Density Functional Tight-Binding method for Large Organic Molecules through Equivariant Neural Networks
2025· 1 citedOpen Access
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
2025· 2 citedOpen Access
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Chemical Science·2025· 12 citedOpen Access
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
Chemical Science·2025· 10 citedOpen Access
Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023
2024· 7 cited
Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023
2024· 5 cited

Frequent Co-authors

Alexandre Tkatchenko(7), Igor Poltavsky(4), Anton Charkin-Gorbulin(4), Grégory Fonseca(4), Ilyes Batatia(4), Nicholas J. Browning(4), Stefan Chmiela(4), Mengnan Cui(4), J. Thorben Frank(4), Stefan Heinen(4), Bing Huang(4), Silvan Käser(4), Adil Kabylda(4), Danish Khan(4), Carolin Müller(4), Alastair J. A. Price(4), Kai Riedmiller(4), Kai Töpfer(4), Tsz Wai Ko(4), Markus Meuwly(4)