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cs.LG2025
DEQuify your force field: More efficient simulations using deep equilibrium models
Andreas Burger, Luca Thiede, Alán Aspuru-Guzik +1
Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years wa…
cs.LG2025
HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne +5
Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate Hessians are computationally exp…