Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

A Fabrizio, K Briling, A Grisafi, C Corminboeuf - Chimia, 2020 - ojs.chimia.ch
A Fabrizio, K Briling, A Grisafi, C Corminboeuf
Chimia, 2020ojs.chimia.ch
Abstract Machine-learning in quantum chemistry is currently booming, with reported
applications spanning all molecular properties from simple atomization energies to complex
mathematical objects such as the many-body wavefunction. Due to its central role in density
functional theory, the electron density is a particularly compelling target for non-linear
regression. Nevertheless, the scalability and the transferability of the existing machine-
learning models of?(r) are limited by its complex rotational symmetries. Recently, in …
Abstract
Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density functional theory, the electron density is a particularly compelling target for non-linear regression. Nevertheless, the scalability and the transferability of the existing machine-learning models of?(r) are limited by its complex rotational symmetries. Recently, in collaboration with Ceriotti and coworkers, we combined an efficient electron density decomposition scheme with a local regression framework based on symmetry-adapted Gaussian process regression able to accurately describe the covariance of the electron density spherical tensor components. The learning exercise is performed on local environments, allowing high transferability and linear-scaling of the prediction with respect to the number of atoms. Here, we review the main characteristics of the model and show its predictive power in a series of applications. The scalability and transferability of the trained model are demonstrated through the prediction of the electron density of Ubiquitin.
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