Hui-Tian Wang

Sep 1, 2024 | nature.com | Junjie Wang |Hui-Tian Wang

AbstractMachine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems. Meanwhile, message passing networks have gained significant attention due to their remarkable accuracy, and a wave of message passing networks based on Cartesian coordinates has emerged. However, the information of the node in these models is usually limited to scalars, and vectors.