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

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

14 March 2023
Hikaru Ibayashi
Taufeq Mohammed Razakh
Liqiu Yang
T. Linker
M. Olguin
Shinnosuke Hattori
Ye Luo
R. Kalia
A. Nakano
K. Nomura
P. Vashishta
ArXiv (abs)PDFHTML

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
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
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
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
1