86 citations · 90 across the 6 of their papers we have counts for
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cs.HC2019★ 1 cited
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…
physics.chem-ph2019★ 86 cited
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…