27 citations · 42 across the 4 of their papers we have counts for
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Systematic incorporation of nuclear quantum effects into atomistic simulations by smoothed trajectory analysis
Ádám Madarász, Bence Balázs Mészáros, János Daru
Nuclear quantum effects (NQEs) play an essential role in many atomistic systems, yet their explicit inclusion in molecular simulations remains challenging. Path-integral molecular…
Short-range -Machine Learning: A cost-efficient strategy to transfer chemical accuracy to condensed phase systems
Bence Balázs Mészáros, András Szabó, János Daru
DFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailabilit…
Nuclear Quantum Effects in Liquid Water Are Negligible for Structure but Significant for Dynamics
Nore Stolte, János Daru, Harald Forbert +2
Isotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dy…
Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
Nore Stolte, János Daru, Harald Forbert +2
Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction o…