2 papers
cs.CE2025
Physical regularized Hierarchical Generative Model for Metallic Glass Structural Generation and Energy Prediction
Qiyuan Chen, Ajay Annamareddy, Ying-Fei Li +2
Disordered materials such as glasses, unlike crystals, lack long range atomic order and have no periodic unit cells, yielding a high dimensional configuration space with widely var…
cond-mat.mtrl-sci2023
How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching
Zheng Yu, Ajay Annamareddy, Dane Morgan +1
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. T…