| E (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials S Batzner, A Musaelian, L Sun, M Geiger, JP Mailoa, M Kornbluth, ... Nature communications 13 (1), 2453, 2022 | 1140 | 2022 |
| Improved chemical and electrochemical stability of perovskite oxides with less reducible cations at the surface N Tsvetkov, Q Lu, L Sun, EJ Crumlin, B Yildiz Nature materials 15 (9), 1010-1016, 2016 | 386 | 2016 |
| Learning local equivariant representations for large-scale atomistic dynamics A Musaelian, S Batzner, A Johansson, L Sun, CJ Owen, M Kornbluth, ... Nature Communications 14 (1), 579, 2023 | 382 | 2023 |
| 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 | 311 | 2020 |
| Edge dislocation slows down oxide ion diffusion in doped CeO2 by segregation of charged defects L Sun, D Marrocchelli, B Yildiz Nature communications 6 (1), 6294, 2015 | 211 | 2015 |
| Dislocations in SrTiO3: Easy To Reduce but Not so Fast for Oxygen Transport D Marrocchelli, L Sun, B Yildiz Journal of the American Chemical Society 137 (14), 4735-4748, 2015 | 185 | 2015 |
| Mattergen: a generative model for inorganic materials design C Zeni, R Pinsler, D Zügner, A Fowler, M Horton, X Fu, S Shysheya, ... arXiv preprint arXiv:2312.03687, 2023 | 86 | 2023 |
| Dilute alloys based on Au, Ag, or Cu for efficient catalysis: from synthesis to active sites JD Lee, JB Miller, AV Shneidman, L Sun, JF Weaver, J Aizenberg, ... Chemical reviews 122 (9), 8758-8808, 2022 | 78 | 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 | 67 | 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 | 60 | 2021 |
| Colossal oxygen vacancy formation at a fluorite-bixbyite interface D Lee, X Gao, L Sun, Y Jee, J Poplawsky, TO Farmer, L Fan, EJ Guo, ... Nature communications 11 (1), 1371, 2020 | 58 | 2020 |
| 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 | 40 | 2022 |
| The interplay and impact of strain and defect association on the conductivity of rare-earth substituted ceria GF Harrington, L Sun, B Yildiz, K Sasaki, NH Perry, HL Tuller Acta Materialia 166, 447-458, 2019 | 39 | 2019 |
| Threshold catalytic onset of carbon formation on CeO 2 during CO 2 electrolysis: mechanism and inhibition J Wang, SR Bishop, L Sun, Q Lu, G Vardar, R Bliem, N Tsvetkov, ... Journal of Materials Chemistry A 7 (25), 15233-15243, 2019 | 28 | 2019 |
| Influence of ion irradiation induced defects on mechanical properties of copper nanowires W Li, L Sun, J Xue, J Wang, H Duan Nuclear Instruments and Methods in Physics Research Section B: Beam …, 2013 | 23 | 2013 |
| Improving machine learning force fields for molecular dynamics simulations with fine-grained force metrics Z Wang, H Wu, L Sun, X He, Z Liu, B Shao, T Wang, TY Liu The Journal of chemical physics 159 (3), 2023 | 19 | 2023 |
| Mattersim: A deep learning atomistic model across elements, temperatures and pressures H Yang, C Hu, Y Zhou, X Liu, Y Shi, J Li, G Li, Z Chen, S Chen, C Zeni, ... arXiv preprint arXiv:2405.04967, 2024 | 18 | 2024 |
| 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 | 15 | 2022 |
| 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, ... npj Computational Materials 10 (1), 92, 2024 | 12 | 2024 |
| Effect of frustrated rotations on the pre-exponential factor for unimolecular reactions on surfaces: a case study of alkoxy dehydrogenation W Chen, L Sun, B Kozinsky, CM Friend, E Kaxiras, P Sautet, RJ Madix The Journal of Physical Chemistry C 124 (2), 1429-1437, 2019 | 12 | 2019 |
Boris KozinskyHarvard University, Bosch ResearchEmail verificata su seas.harvard.edu