318 citations · 1k across the 7 of their papers we have counts for
7 papers
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Sheng Gong, Tian Xie, Yang Shao-Horn +2
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning…
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
Tian Xie, Arthur France-Lanord, Yanming Wang +8
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant c…
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
Yu Katayama, Francesco Nattino, Livia Giordano +5
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for st…
Assessing correlations of perovskite catalytic performance with electronic structure descriptors
Ryan Jacobs, Jonathan Hwang, Yang Shao-Horn +1
Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band c…
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials
Tian Xie, Arthur France-Lanord, Yanming Wang +2
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and envir…
Anomalous Antiferromagnetism in Metallic RuO Determined by Resonant X-ray Scattering
Z. H. Zhu, J. Strempfer, R. R. Rao +7
We studied the magnetic ordering of thin films and bulk crystals of rutile RuO using resonant X-ray scattering across the Ru L absorption edge. Combining polarization analy…
Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (LaSr)MO (M = Co, Ni, Cu)
Wei Xie, Yueh-Lin Lee, Yang Shao-Horn +1
Stability of oxygen point defects in Ruddlesden-Popper oxides (LaSr)MO (M = Co, Ni, Cu) is studied with density functional theory calculations to de…