Monomeric machine learning potential for general covalent molecules: linear alkanes as an example

Documenti analoghi

• Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentials
  di: Yu, Qi, et al.
  Pubblicazione: (2024)
• Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
  di: Jinnouchi, Ryosuke, et al.
  Pubblicazione: (2024)
• Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine
  di: Ge, Fuchun, et al.
  Pubblicazione: (2024)
• Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
  di: Koczor-Benda, Zsuzsanna, et al.
  Pubblicazione: (2025)
• Introduction to machine learning potentials for atomistic simulations
  di: Thiemann, Fabian L., et al.
  Pubblicazione: (2024)