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.
X. Fu, Wu, Z., Wang, W., Xie, T., Keten, S., Gómez-Bombarelli, R., and Jaakkola, T. S.,
“Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations”,
arXiv:2210.07237, 2022.
J. Peng, Schwalbe-Koda, D., Akkiraju, K., Xie, T., Giordano, L., Yu, Y., C. Eom, J., Lunger, J. R., Zheng, D. J., Rao, R. R., Muy, S., Grossman, J. C., Reuter, K., Gómez-Bombarelli, R., and Shao-Horn, Y.,
“Human- and machine-centred designs of molecules and materials for sustainability and decarbonization”,
Nature Reviews Materials, 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.