Simulating matter on the nanoscale with AI

9 December 2021

availability of our code. In the long term, it is another

step showing deep learning's promise in accurately
simulating matter at the quantum mechanical
level—which may enable material design in a
computer by allowing researchers to explore
questions about materials, medicines, and catalysts
at the nanoscale level.

"Understanding technology at the nanoscale is

Credit: Pixabay/CC0 Public Domain
In a paper published today in the scientific journal
Science, DeepMind demonstrates how neural
networks can be used to describe electron
interactions in chemical systems more accurately
than existing methods.
Density Functional Theory, established in the
1960s, describes the mapping between electron
density and interaction energy. For more than 50
years, the exact nature of mapping between
electron density and interaction energy—the so-
called density functional—has remained unknown.
In a significant advancement for the field,
DeepMind has shown that neural networks can be
used to build a more accurate map of the density
and interaction between electrons than was
previously attainable.
becoming increasingly crucial in helping us tackle
some of the major challenges of the 21st century,
from clean electricity to plastic pollution," says
James Kirkpatrick, Research Scientist at
DeepMind. "This research is a step in the right
direction towards enabling us to better understand
the interactions between electrons, the glue that
holds molecules together."
With the aim of accelerating progress in the field,
DeepMind has made the paper, and open-sourced
code freely available.
More information: James Kirkpatrick et al,
Pushing the Frontiers of Density Functionals by
Solving the Fractional Electron Problem, Science
(2021). DOI: 10.1126/science.abj6511.
www.science.org/doi/10.1126/science.abj6511
Provided by DeepMind

By expressing the functional as a neural network

and incorporating exact properties into the training
data, DeepMind was able to train the model to
learn functionals free from two important
systematic errors—the delocalisation error and spin
symmetry breaking—resulting in a better description
of a broad class of chemical reactions.

In the short term, this will empower researchers

with an improved approximation of the exact
Density Functional for immediate use through the

1/2
 APA citation: Simulating matter on the nanoscale with AI (2021, December 9) retrieved 12 December
2021 from https://phys.org/news/2021-12-simulating-nanoscale-ai.html

This document is subject to copyright. Apart from any fair dealing for the purpose of private study or research, no
part may be reproduced without the written permission. The content is provided for information purposes only.

2/2

Powered by TCPDF (www.tcpdf.org)