most citedFarthest Point Sampling in Property Designated Chemical Feature Space as a General Strategy for Enhancing the Machine Learning Model Performance for Small Scale Chemical Dataset

9 citations · 12 across the 4 of their papers we have counts for

collaborators
Showing physics.comp-phShow all

1 paper · 1 filter

physics.comp-ph2024★ 2 cited

A Three-Tiered Hierarchical Computational Framework Bridging Molecular Systems and Junction-Level Charge Transport

Xuan Ji, Qiang Qi, Yueqi Chen +2

The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the signific…