1 citations · 1 across the 3 of their papers we have counts for
3 papers
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…
Sorting Out Quantum Monte Carlo
Jack Richter-Powell, Luca Thiede, Alán Asparu-Guzik +1
Molecular modeling at the quantum level requires choosing a parameterization of the wavefunction that both respects the required particle symmetries, and is scalable to systems of…
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García +7
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampl…