Review
Open access
Aug 2026
AI-Driven Rational Design of Solid-State Electrolytes
This work critically discusses the synergy between first-principles density functional theory (DFT), molecular dynamics simulations, and advanced AI algorithms including supervised and unsupervised learning (SL, UL), graph neural networks (GNNs), and Machine Learning Interatomic Potentials (MLIP) that collectively enab...
Jia-Ying He, Zama Jan, He-Qin Guo et al.
· AI for Materials · 0 citations