2 citations · 2 across the 4 of their papers we have counts for
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Overcoming the limitations of body-ordered potentials for atomistic machine learning
Filippo Bigi, Michelangelo Domina, Maximilian Lloyd Ach +5
Machine-learning interatomic potentials have become indispensable tools in atomistic simulations. The most popular models rely heavily on physical priors, such as locality, smoothn…
Adaptive atomic basis sets
Danish Khan, Maximilian L. Ach, O. Anatole von Lilienfeld
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical en…
Adaptive hybrid density functionals
Danish Khan, Alastair James Arthur Price, Maximilian L. Ach +1
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging t…