Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation

Documenti analoghi

• Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
  di: Gouraud, Nicolaï, et al.
  Pubblicazione: (2026)
• Velocity Jumps for Molecular Dynamics
  di: Gouraud, Nicolaï, et al.
  Pubblicazione: (2024)
• FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
  di: Plé, Thomas, et al.
  Pubblicazione: (2024)
• Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
  di: Plé, Thomas, et al.
  Pubblicazione: (2023)
• Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials
  di: Plé, Thomas, et al.
  Pubblicazione: (2022)