86 citations · 174 across the 29 of their papers we have counts for
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Computational Study of Transition-Metal Substitutions in Rutile TiO (110) for Photoelectrocatalytic Ammonia Synthesis
Benjamin M. Comer, Max H. Lenk, Aradhya P. Rajanala +2
Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also…
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…