2 papers
physics.chem-ph2026
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
Nuria H. Espejo, Pablo Llombart, Andrés González de Castilla +3
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating un…
physics.chem-ph2026
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo +3
Glyphosate, the most widely used herbicide worldwide, crystallizes through complex intermolecular interactions that are strongly influenced by synthesis-derived impurities. Underst…