1 citations · 1 across the 4 of their papers we have counts for
4 papers
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…
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…
Hierarchical Gaussian Process-Based Bayesian Optimization for Materials Discovery in High Entropy Alloy Spaces
Sk Md Ahnaf Akif Alvi, Jan Janssen, Danial Khatamsaz +3
Bayesian optimization (BO) is a powerful and data-efficient method for iterative materials discovery and design, particularly valuable when prior knowledge is limited, underlying f…
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…