86 citations · 90 across the 6 of their papers we have counts for
4 papers · 1 filter
Lessons in Reproducibility: Insights from NLP Studies in Materials Science
Xiangyun Lei, Edward Kim, Viktoriia Baibakova +1
Natural Language Processing (NLP), a cornerstone field within artificial intelligence, has been increasingly utilized in the field of materials science literature. Our study conduc…
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems
Xiangyun Lei, Joseph Montoya
GMP-Featurizer is a lightweight, accurate, efficient, and scalable software package for calculating the Gaussian Multipole (GMP) features \cite{GMP} for a variety of atomic systems…
A Universal Framework for Featurization of Atomistic Systems
Xiangyun Lei, Andrew J. Medford
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum mo…
Design and Analysis of Machine Learning Exchange-Correlation Functionals via Rotationally Invariant Convolutional Descriptors
Xiangyun Lei, Andrew J. Medford
In this work we explore the potential of a new data-driven approach to the design of exchange-correlation (XC) functionals. The approach, inspired by convolutional filters in compu…