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cond-mat.mtrl-sci2024
Toward machine learning interatomic potentials for modeling uranium mononitride
Lorena Alzate-Vargas, Kashi N. Subedi, Nicholas Lubbers +4
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine lear…
physics.chem-ph2024
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
Emily Shinkle, Aleksandra Pachalieva, Riti Bahl +4
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contrib…