MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning

Lignende værker

• Delfos: deep learning model for prediction of solvation free energies in generic organic solvents
  af: Lim, Hyuntae, et al.
  Udgivet: (2019)
• Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
  af: Alibakhshi, Amin, et al.
  Udgivet: (2021)
• A Machine Learning Free Energy Functional for the 1D Reference Interaction Site Model: Towards Prediction of Solvation Free Energy for All Solvent Systems
  af: Jonathan G. M. Conn, et al.
  Udgivet: (2024-11-01)
• Solvation Free Energy Calculations with Quantum Mechanics / Molecular Mechanics and Machine Learning Models
  af: Zhang, Pan, et al.
  Udgivet: (2019)
• Slow Dynamics of Ring Polymer Melts by Asymmetric Interaction of Threading Configuration: Monte Carlo Study of a Dynamically Constrained Lattice Model
  af: Lee, Eunsang, et al.
  Udgivet: (2019)