3 papers
physics.chem-ph2025
Shadow Molecular Dynamics for Flexible Multipole Models
Rae A. Corrigan Grove, Robert Stanton, Michael E. Wall +1
Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. While previous imple…
physics.chem-ph2025
Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning
William Colglazier, Nicholas Lubbers, Sergei Tretiak +2
We present a multitask machine learning strategy for improving the prediction of molecular dipole moments by simultaneously training on quantum dipole magnitudes and inexpensive Mu…
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…