Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction

Documenti analoghi

• Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
  di: Castro, Alejandro, et al.
  Pubblicazione: (2025)
• Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
  di: Uchiyama, Ryoichi, et al.
  Pubblicazione: (2026)
• Deep Learning Foundation Models from Classical Molecular Descriptors
  di: Burns, Jackson W., et al.
  Pubblicazione: (2025)
• A Machine Learning Pipeline for Molecular Property Prediction using ChemXploreML
  di: Marimuthu, Aravindh Nivas, et al.
  Pubblicazione: (2025)
• Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
  di: Spirande, Ekaterina, et al.
  Pubblicazione: (2025)