Lixin Sun

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Jonathan P. Mailoa, M. Geiger, T. Smidt, 2021, Nature communications.

Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data Set

Simon L. Batzner, Steven B. Torrisi, Robert Bosch Llc, 2023, 2302.12993.

Does AI for science need another ImageNet Or totally different benchmarks? A case study of machine learning force fields

Lei Wang, Wanling Gao, Jianfeng Zhan, 2023, ArXiv.

Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics.

Zhirong Liu, Bin Shao, Lixin Sun, 2023, The Journal of chemical physics.

Driving atomic structures of molecules, crystals, and complex systems with local similarity kernels

Haiguang Liu, Ziheng Lu, Wenlei Shi, 2022, 2205.04724.

Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fields

B. Kozinsky, Cameron J. Owen, A. Johansson, 2023, 2308.07311.

Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data Set

Simon L. Batzner, Steven B. Torrisi, B. Kozinsky, 2023, 2302.12993.