How to Cite

If you use FLARE++ including B2 descriptors, NormalizedDotProduct kernel and Sparse GP, please cite the following paper:

[1] Vandermause, J., Xie, Y., Lim, J.S., Owen, C.J. and Kozinsky, B., 2021. Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics. Nature Communications 13.1 (2022): 5183. https://www.nature.com/articles/s41467-022-32294-0

If you use FLARE active learning workflow, full Gaussian process or 2-body/3-body kernel in your research, please cite the following paper:

[2] Vandermause, J., Torrisi, S. B., Batzner, S., Xie, Y., Sun, L., Kolpak, A. M. & Kozinsky, B. On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events. npj Comput Mater 6, 20 (2020). https://doi.org/10.1038/s41524-020-0283-z

If you use FLARE LAMMPS pair style or MGP (mapped Gaussian process), please cite the following paper:

[3] Xie, Y., Vandermause, J., Sun, L. et al. Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene. npj Comput Mater 7, 40 (2021). https://doi.org/10.1038/s41524-021-00510-y

If you use FLARE PyLAMMPS for training, please cite the following paper:

[4] Xie, Y., Vandermause, J., Ramakers, S., Protik, N.H., Johansson, A. and Kozinsky, B., 2022. Uncertainty-aware molecular dynamics from Bayesian active learning: Phase Transformations and Thermal Transport in SiC. npj Comput. Mater. 9(1), 36 (2023).

If you use FLARE LAMMPS Kokkos pair style with GPU acceleration, please cite the following paper:

[5] Johansson, A., Xie, Y., Owen, C.J., Soo, J., Sun, L., Vandermause, J. and Kozinsky, B., 2022. Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning. arXiv preprint arXiv:2204.12573.

Thank you for using FLARE!