2.6k citations · 13.1k across the 36 of their papers we have counts for
37 papers
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces
Zhu Liang, Matthew R. Carbone, Wei Chen +5
A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray a…
Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles
Animesh Ghose, Mikhail Segal, Fanchen Meng +7
As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important…
Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
Nongnuch Artrith, José Antonio Garrido Torres, Alexander Urban +1
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large se…
Microscopic Relaxation Channels in Materials for Superconducting Qubits
Anjali Premkumar, Conan Weiland, Sooyeon Hwang +15
Despite mounting evidence that materials imperfections are a major obstacle to practical applications of superconducting qubits, connections between microscopic material properties…
Charge Localization and Ordering in AMnO Hollandite Group Oxides: Impact of Density Functional Theory Approaches
Merzuk Kaltak, Marivi Fernandez-Serra, Mark S Hybertsen
The phases of AMnO hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. T…