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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
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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
1