Publications
Found 9 results
Filters: Author is Shao-Horn, Yang [Clear All Filters]
“Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with machine learning”, arXiv:2305.19930, 2023.
, “Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery”, ACS Central Science, 2023.
, , “Examining graph neural networks for crystal structures: limitation on capturing periodicity”, arXiv:2208.05039, 2022.
, “Human- and machine-centred designs of molecules and materials for sustainability and decarbonization”, Nature Reviews Materials, 2022.
, “Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations”, arXiv:2101.05339, 2021.
, “Crystal graph convolutional neural networks for per-site property prediction”, in Fourth Workshop on Machine Learning and the Physical Sciences at NeurIPS, 2021.
, ,
“The Materials Research Platform: Defining the Requirements from User Stories”, Matter, vol. 1, no. 6, pp. 1433 - 1438, 2019.
,