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20222026
most citedMLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows

70 citations · 169 across the 7 of their papers we have counts for

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physics.comp-ph2025★ 10 cited

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

Jakub Martinka, Lina Zhang, Yi-Fan Hou +4

Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…