| On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events J Vandermause, SB Torrisi, S Batzner, Y Xie, L Sun, AM Kolpak, ... npj Computational Materials 6 (1), 20, 2020 | 266 | 2020 |
| Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt J Vandermause, Y Xie, JS Lim, CJ Owen, B Kozinsky Nature Communications 13 (1), 5183, 2022 | 63 | 2022 |
| Evolution of metastable structures at bimetallic surfaces from microscopy and machine-learning molecular dynamics JS Lim, J Vandermause, MA Van Spronsen, A Musaelian, Y Xie, L Sun, ... Journal of the American Chemical Society 142 (37), 15907-15916, 2020 | 60 | 2020 |
| Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene Y Xie, J Vandermause, L Sun, A Cepellotti, B Kozinsky npj Computational Materials 7 (1), 40, 2021 | 50 | 2021 |
| Multitask machine learning of collective variables for enhanced sampling of rare events L Sun, J Vandermause, S Batzner, Y Xie, D Clark, W Chen, B Kozinsky Journal of Chemical Theory and Computation 18 (4), 2341-2353, 2022 | 32 | 2022 |
| Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC Y Xie, J Vandermause, S Ramakers, NH Protik, A Johansson, B Kozinsky npj Computational Materials 9 (1), 36, 2023 | 17 | 2023 |
| Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning A Johansson, Y Xie, CJ Owen, JS Lim, L Sun, J Vandermause, ... arXiv preprint arXiv:2204.12573, 2022 | 9 | 2022 |
| Spectral denoising for accelerated analysis of correlated ionic transport N Molinari, Y Xie, I Leifer, A Marcolongo, M Kornbluth, B Kozinsky Physical Review Letters 127 (2), 025901, 2021 | 6 | 2021 |
| Complexity of Many-Body Interactions in Transition Metals via Machine-Learned Force Fields from the TM23 Data Set CJ Owen, SB Torrisi, Y Xie, S Batzner, K Bystrom, J Coulter, A Musaelian, ... arXiv preprint arXiv:2302.12993, 2023 | 5 | 2023 |
| Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fields CJ Owen, Y Xie, A Johansson, L Sun, B Kozinsky arXiv preprint arXiv:2308.07311, 2023 | 1 | 2023 |
| Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change CJ Owen, N Marcella, Y Xie, J Vandermause, AI Frenkel, RG Nuzzo, ... arXiv preprint arXiv:2306.00901, 2023 | 1 | 2023 |
