Yu Xie

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Jonathan Vandermause, Yu Xie, Jin Soo Lim et al. · Nature Communications · 2022 · 129 citations · Full text

Scalable emulation of protein equilibrium ensembles with generative deep learning

Sarah Lewis, Tim Hempel, José Jiménez-Luna et al. · Science · 2025 · 108 citations

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Jin Soo Lim, Jonathan Vandermause, M. A. Van Spronsen et al. · Journal of the American Chemical Society · 2020 · 73 citations · Full text

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Yu Xie, Jonathan Vandermause, Senja Ramakers et al. · npj Computational Materials · 2023 · 64 citations · Full text

Immobilization of functional nano-objects in living engineered bacterial biofilms for catalytic applications

Xinyu Wang, Jiahua Pu, Yi Liu et al. · National Science Review · 2019 · 62 citations · Full text