Publications

Found 9 results
Filters: Author is Shao-Horn, Yang  [Clear All Filters]
2023
J. R. Lunger, Karaguesian, J., Chun, H., Peng, J., Tseo, Y., Shan, C. Hsuan, Han, B., Shao-Horn, Y., and Gómez-Bombarelli, R., “Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with machine learning”, arXiv:2305.19930, 2023.
G. Bradford, Lopez, J., Ruza, J., Stolberg, M. A., Osterude, R., Johnson, J. A., Gómez-Bombarelli, R., and Shao-Horn, Y., “Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery”, ACS Central Science, 2023.
M. Stolberg, Paren, B., Leon, P., Brown, C., Winter, G., Gordiz, K., Concellón, A., Gómez-Bombarelli, R., Shao-Horn, Y., and Johnson, J., “Lamellar ionenes with highly dissociative, anionic channels provide lower barriers for cation transport”, J. Am. Chem. Soc., 2023.
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.
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.
J. Karaguesian, Lunger, J. R., Shao-Horn, Y., and Gómez-Bombarelli, R., “Crystal graph convolutional neural networks for per-site property prediction”, in Fourth Workshop on Machine Learning and the Physical Sciences at NeurIPS, 2021.
2020
B. Qiao, Mohapatra, S., Lopez, J., Leverick, G., Tatara, R., Shibuya, Y., Jiang, Y., France-Lanord, A., Grossman, J. C., Gómez-Bombarelli, R., Johnson, J., and Shao-Horn, Y., “Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes”, ACS Central Science, 2020.
2019
M. Aykol, Hummelshøj, J. S., Anapolsky, A., Aoyagi, K., Bazant, M. Z., Bligaard, T., Braatz, R. D., Broderick, S., Cogswell, D., Dagdelen, J., Drisdell, W., Garcia, E., Garikipati, K., Gavini, V., Gent, W. E., Giordano, L., Gomes, C. P., Gómez-Bombarelli, R., Gopal, C. Balaji, Gregoire, J. M., Grossman, J. C., Herring, P., Hung, L., Jaramillo, T. F., King, L., Kwon, H. - K., Maekawa, R., Minor, A. M., Montoya, J. H., Mueller, T., Ophus, C., Rajan, K., Ramprasad, R., Rohr, B., Schweigert, D., Shao-Horn, Y., Suga, Y., Suram, S. K., Viswanathan, V., Whitacre, J. F., Willard, A. P., Wodo, O., Wolverton, C., and Storey, B. D., “The Materials Research Platform: Defining the Requirements from User Stories”, Matter, vol. 1, no. 6, pp. 1433 - 1438, 2019.