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physics.chem-ph2025
Delta-learned force fields for nonbonded interactions: Addressing the strength mismatch between covalent-nonbonded interaction for global models
Leonardo Cázares-Trejo, Marco Loreto-Silva, Huziel E. Sauceda
Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-, and -stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems…
cond-mat.mtrl-sci2025
Machine Learned Force Fields: Fundamentals, its reach, and challenges
Carlos A. Vital, Román J. Armenta-Rico, Huziel E. Sauceda
Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary a…