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20222026
most citedTowards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules

41 citations · 67 across the 7 of their papers we have counts for

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2 papers · 1 filter

physics.chem-ph2026

How Atoms Interact Within Molecules

Adil Kabylda, Malte Esders, Matteo Gori +3

Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximation…

physics.chem-ph2026★ 1 cited

MBD-ML: Many-body dispersion from machine learning for molecules and materials

Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov +1

Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must a…