Xin-Tian Xie

Generalized Global Neural Network with Pairwise Charge Transfer for Fast Prediction of Dynamic Properties under an Electric Field.

Machine learning potentials (MLPs) have emerged as game-changing tools for large-scale atomic simulations, overcoming the poor-scaling limitation intrinsic to traditional quantum mechanics (QM) methods. However, accurately incorporating electronic information remains a significant challenge for MLPs, particularly in ef...