522 citations · 1.7k across the 18 of their papers we have counts for
8 papers · 1 filter
Electronic-structure properties from atom-centered predictions of the electron density
Andrea Grisafi, Alan M. Lewis, Mariana Rossi +1
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yie…
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-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…
Incorporating long-range physics in atomic-scale machine learning
Andrea Grisafi, Michele Ceriotti
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk…
Atomic-scale representation and statistical learning of tensorial properties
Andrea Grisafi, David M. Wilkins, Michael J. Willatt +1
This chapter discusses the importance of incorporating three-dimensional symmetries in the context of statistical learning models geared towards the interpolation of the tensorial…
A Transferable Machine-Learning Model of the Electron Density
Andrea Grisafi, David M. Wilkins, Benjamin A. R. Meyer +3
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structu…
Accurate molecular polarizabilities with coupled-cluster theory and machine learning
David M. Wilkins, Andrea Grisafi, Yang Yang +3
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inte…
Solvent Fluctuations and Nuclear Quantum Effects Modulate the Molecular Hyperpolarizability of Water
Chungwen Liang, Gabriele Tocci, David Wilkins +3
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells…