Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization

14 March 2023

Papers citing "Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization"

3 / 3 papers shown

Title
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials Viktor Zaverkin David Holzmüller Henrik Christiansen Federico Errica Francesco Alesiani Makoto Takamoto Mathias Niepert Johannes Kastner AI4CE 82 19 0 03 Dec 2023
Learning Interatomic Potentials at Multiple Scales Xiang Fu Albert Musaelian Anders Johansson Tommi Jaakkola Boris Kozinsky 83 2 0 20 Oct 2023
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 98 63 0 27 Jan 2021