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Uncertainty-biased molecular dynamics for learning uniformly accurate
  interatomic potentials

Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

npj Computational Materials (npj Comput Mater), 2023
3 December 2023
Viktor Zaverkin
David Holzmüller
Henrik Christiansen
Federico Errica
Francesco Alesiani
Makoto Takamoto
Mathias Niepert
Johannes Kastner
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials"

6 / 6 papers shown
Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulations
Performance of universal machine-learned potentials with explicit long-range interactions in biomolecular simulations
Viktor Zaverkin
Matheus Ferraz
Francesco Alesiani
Mathias Niepert
93
0
0
14 Aug 2025
Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence
Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence
Mads-Peter V. Christiansen
Bjørk Hammer
113
0
0
25 Jul 2025
Learning atomic forces from uncertainty-calibrated adversarial attacks
Learning atomic forces from uncertainty-calibrated adversarial attacksnpj Computational Materials (npj Comput. Mater.), 2025
Henrique Musseli Cezar
Tilmann Bodenstein
Henrik Andersen Sveinsson
Morten Ledum
Simen Reine
Sigbjørn Løland Bore
AAMLAI4CE
282
0
0
25 Feb 2025
Active Learning for Neural PDE Solvers
Active Learning for Neural PDE SolversInternational Conference on Learning Representations (ICLR), 2024
Daniel Musekamp
Marimuthu Kalimuthu
David Holzmüller
Makoto Takamoto
Carlos Fernandez
AI4CE
504
17
0
02 Aug 2024
Physics-Informed Weakly Supervised Learning for Interatomic Potentials
Physics-Informed Weakly Supervised Learning for Interatomic Potentials
Makoto Takamoto
Viktor Zaverkin
Mathias Niepert
AI4CE
272
0
0
23 Jul 2024
Differentiable sampling of molecular geometries with uncertainty-based
  adversarial attacks
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacksNature Communications (Nat Commun), 2021
Daniel Schwalbe-Koda
Aik Rui Tan
Rafael Gómez-Bombarelli
AAML
314
72
0
27 Jan 2021
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