86 citations · 90 across the 6 of their papers we have counts for
6 papers
Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces
Sushree Jagriti Sahoo, Qimen Xu, Xiangyun Lei +5
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but near…
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…
ElectroLens: Understanding Atomistic Simulations Through Spatially-resolved Visualization of High-dimensional Features
Xiangyun Lei, Fred Hohman, Duen Horng Chau +1
In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require resear…
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…