3 papers
cs.HC2026
LAMDA: Aiding Visual Exploration of Atomic Displacements in Molecular Dynamics Simulations
Rostyslav Hnatyshyn, Danny Perez, Gerik Scheuermann +2
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the a…
cond-mat.mtrl-sci2025
Active Learning of A Crystal Plasticity Flow Rule From Discrete Dislocation Dynamics Simulations
Nicholas Huebner Julian, Giacomo Po, Enrique Martinez +2
Continuum-scale material deformation models, such as crystal plasticity, can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e., mesoscal…
cond-mat.mes-hall2023
Acceleration of Solvation Free Energy Calculation via Thermodynamic Integration Coupled with Gaussian Process Regression and Improved Gelman-Rubin Convergence Diagnostics
Zhou Yu, Enrique R. Batista, Ping Yang +1
The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and th…