Jan 1, 2026
Isotropic Periodic Sum for Learning Classical Interactions with Finite-Cutoff Graph Neural Networks
Isotropic periodic sum methods for learning classical interactions with finite-cutoff graph neural networks. Manuscript in preparation.
Zhen Huang / Research
Manuscript.
Jan 1, 2026
GPU-Accelerated DEGAUSS in AMBER for Molecular Dynamics and Alchemical Free-Energy Calculations
GPU implementation of DEGAUSS in AMBER for molecular dynamics and alchemical free-energy calculations. Manuscript submitted, 2026.
Jan 1, 2026
GPU Implementation and Performance Optimization of the Polarizable Gaussian Multipole Model in AMBER
GPU implementation and performance optimization of pGM in AMBER. Manuscript in preparation.
Jan 1, 2026
DEGAUSS-3p: A Three-Site Water Model from Soft Gaussian-Charge Electrostatics and a Rare-Gas-Calibrated Double-Exponential Potential
A three-site water model based on soft Gaussian-charge electrostatics and a rare-gas-calibrated double-exponential potential. Manuscript under revision, 2026.