2 papers
cond-mat.mtrl-sci2025
Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
Naoki Matsumura, Yuta Yoshimoto, Tamio Yamazaki +5
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and pl…
physics.chem-ph2024
Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol
Tomohito Amano, Tamio Yamazaki, Naoki Matsumura +2
We conducted a first-principles study of the dielectric properties of liquid propylene glycol (PG) and polypropylene glycol (PPG) using a recently developed chemical bond-based mac…