2 papers
physics.chem-ph2024
Efficient Sampling for Machine Learning Electron Density and Its Response in Real Space
Chaoqiang Feng, Yaolong Zhang, Bin Jiang
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for ele…
physics.chem-ph2024
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
Yibin Wu, Junfan Xia, Yaolong Zhang +1
Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment,…