1.3k citations · 6.7k across the 106 of their papers we have counts for
105 papers
diffpy.morph: Python tools for model independent comparisons between sets of 1D functions
Andrew Yang, Christopher L. Farrow, Pavol Juhás +22
diffpymorph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs…
Representation of Inorganic Synthesis Reactions and Prediction: Graphical Framework and Datasets
Samuel Andrello, Daniel Alabi, Simon J. L. Billinge
While machine learning has enabled the rapid prediction of inorganic materials with novel properties, the challenge of determining how to synthesize these materials remains largely…
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
Andrew Ferguson, Marisa LaFleur, Lars Ruthotto +97
This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 w…
scikit-package -- software packaging standards and roadmap for sharing reproducible scientific software
S. Lee, C. Myers, A. Yang +2
Scientific advancement relies on the ability to share and reproduce results. When data analysis or calculations are carried out using software written by scientists there are speci…
Charge Density Wave and Ferromagnetism in Intercalated CrSBr
Margalit L. Feuer, Morgan Thinel, Xiong Huang +25
In materials with one-dimensional electronic bands, electron-electron interactions can produce intriguing quantum phenomena, including spin-charge separation and charge density wav…
Interpretable Multimodal Machine Learning Analysis of X-ray Absorption Near-Edge Spectra and Pair Distribution Functions
Tanaporn Na Narong, Zoe N. Zachko, Steven B. Torrisi +1
We used interpretable machine learning to combine information from multiple heterogeneous spectra: X-ray absorption near-edge spectra (XANES) and atomic pair distribution functions…