20 citations · 35 across the 4 of their papers we have counts for
4 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…
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
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…