522 citations · 1.7k across the 18 of their papers we have counts for
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physics.chem-ph2021
Learning electron densities in the condensed phase
Alan M. Lewis, Andrea Grisafi, Michele Ceriotti +1
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which e…
physics.chem-ph2021★ 522 cited
Physics-inspired structural representations for molecules and materials
Felix Musil, Andrea Grisafi, Albert P. Bartók +3
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and…