2022
S. Gong, Xie, T., Shao-Horn, Y., Gómez-Bombarelli, R., and Grossman, J. C.,
“Examining graph neural networks for crystal structures: limitation on capturing periodicity”,
arXiv:2208.05039, 2022.
2021
T. Xie, France-Lanord, A., Wang, Y., Lopez, J., Stolberg, M. Austin, Hill, M., Leverick, G. Michael, Gómez-Bombarelli, R., Johnson, J. A., Shao-Horn, Y., and Grossman, J. C.,
“Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations”,
arXiv:2101.05339, 2021.