3 papers
physics.comp-ph2025
GPU-Accelerated Charge-Equilibration for Shadow Molecular Dynamics in Python
Mehmet Cagri Kaymak, Nicholas Lubbers, Christian F. A. Negre +2
With recent advancements in machine learning for interatomic potentials, Python has become the go-to programming language for exploring new ideas. While machine-learning potentials…
physics.chem-ph2025
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
Robert Stanton, Cagri Mehmet Kaymak, Anders M. N. Niklasson
We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexi…
cs.LG2023
Robust Adversarial Defense by Tensor Factorization
Manish Bhattarai, Mehmet Cagri Kaymak, Ryan Barron +3
As machine learning techniques become increasingly prevalent in data analysis, the threat of adversarial attacks has surged, necessitating robust defense mechanisms. Among these de…