3 citations · 4 across the 6 of their papers we have counts for
4 papers · 1 filter
How Molecular Generative Models Organize Molecular Identity
Raul Ortega-Ochoa, Tejs Vegge, Jens S. Bakander +3
Generative models for matter are often evaluated as samplers over output representations, and their latent spaces are commonly used as proxies for navigating chemical space. Much l…
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…