Simulating matter on the nanoscale with AI

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 and interaction energy—the so-called density functional—has remained unknown. In a significant advancement for the field, DeepMind has shown that can be used to build a more accurate map of the and interaction between electrons than was previously attainable.

By expressing the functional as a neural network and incorporating exact properties into the , 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 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 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.

Journal information: Science

Provided by DeepMind

Citation: Simulating matter on the nanoscale with AI (2021, December 9) retrieved 21 September 2023 from
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.

Explore further

New way to simulate hydrogen storage efficiency of materials


Feedback to editors