3 citations · 3 across the 8 of their papers we have counts for
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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…
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…
ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
Jonas Elsborg, Luca Thiede, Alán Aspuru-Guzik +2
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are…