Applications¶
If you use FLARE in your research, please let us know. We will list the applications of FLARE here.
- Jonathan Vandermause, Steven B. Torrisi, Simon Batzner, Yu Xie, Lixin Sun, Alexie M. Kolpak, and Boris Kozinsky. “On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events.” npj Computational Materials 6.1 (2020): 1-11. (arXiv) (published version)
- Jin Soo Lim, Jonathan Vandermause, Matthijs A. Van Spronsen, Albert Musaelian, Yu Xie, Lixin Sun, Christopher R. O’Connor, Tobias Egle, Nicola Molinari, Jacob Florian, Kaining Duanmu, Robert J. Madix, Philippe Sautet, Cynthia M. Friend, and Boris Kozinsky. “Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics.” Journal of the American Chemical Society (2020). (ChemRxiv) (published version)
- Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, and Boris Kozinsky. “Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene.” npj Computational Materials 7, no. 1 (2021): 1-10. (arXiv) (published version)
- Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, and Boris Kozinsky. “Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics.” arXiv preprint arXiv:2106.01949 (2021). (arXiv)
- Claudio Zeni, Kevin Rossi, Theodore Pavloudis, Joseph Kioseoglou, Stefano de Gironcoli, Richard Palmer, and Francesca Baletto. “Data-driven simulation and characterization of gold nanoparticles melting.” Nat Commun 12, 6056 (2021). (arXiv) (published version)
- Kai Xu, Lei Yan, and Bingran You. “Bayesian active learning of interatomic force field for molecular dynamics simulation of Pt/Ag(111).” ChemRxiv preprint. (ChemRxiv)