Home > Press > DeepMind simulates matter on the nanoscale with AI
Abstract:
•In a paper published by Science, DeepMind demonstrates how neural networks can improve approximation of the Density Functional (a method used to describe electron interactions in chemical systems).
•This illustrates deep learning’s promise in accurately simulating matter at the quantum mechanical level.
•Alongside the paper, DeepMind will open-source the code to provide a research foundation for others to build on.
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.
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 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.
####
About DeepMind
DeepMind is a scientific discovery company committed to ‘solving intelligence to advance science and humanity.’ Solving intelligence requires a diverse and interdisciplinary team working closely together – from scientists and designers, to engineers and ethicists – to pioneer the development of advanced artificial intelligence.
The company’s breakthroughs include AlphaGo, AlphaFold, over one thousand published research papers (including more than a dozen in Nature or Science), partnerships with scientific organisations, and hundreds of contributions to Google’s products (in everything from Android battery efficiency to Assistant text-to-speech).
For more information, please click here
Contacts:
Danielle Breen
DeepMind
Office: 0044-771-724-8055
Copyright © DeepMind
If you have a comment, please Contact us.Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.
Related Links |
Related News Press |
News and information
Simulating magnetization in a Heisenberg quantum spin chain April 5th, 2024
NRL charters Navy’s quantum inertial navigation path to reduce drift April 5th, 2024
Discovery points path to flash-like memory for storing qubits: Rice find could hasten development of nonvolatile quantum memory April 5th, 2024
Possible Futures
Discovery points path to flash-like memory for storing qubits: Rice find could hasten development of nonvolatile quantum memory April 5th, 2024
With VECSELs towards the quantum internet Fraunhofer: IAF achieves record output power with VECSEL for quantum frequency converters April 5th, 2024
Discoveries
Chemical reactions can scramble quantum information as well as black holes April 5th, 2024
New micromaterial releases nanoparticles that selectively destroy cancer cells April 5th, 2024
Utilizing palladium for addressing contact issues of buried oxide thin film transistors April 5th, 2024
Announcements
NRL charters Navy’s quantum inertial navigation path to reduce drift April 5th, 2024
Discovery points path to flash-like memory for storing qubits: Rice find could hasten development of nonvolatile quantum memory April 5th, 2024
Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers/Posters
Simulating magnetization in a Heisenberg quantum spin chain April 5th, 2024
Discovery points path to flash-like memory for storing qubits: Rice find could hasten development of nonvolatile quantum memory April 5th, 2024
Artificial Intelligence
Simulating magnetization in a Heisenberg quantum spin chain April 5th, 2024
Researchers’ approach may protect quantum computers from attacks March 8th, 2024
New chip opens door to AI computing at light speed February 16th, 2024
HKUST researchers develop new integration technique for efficient coupling of III-V and silicon February 16th, 2024
The latest news from around the world, FREE | ||
Premium Products | ||
Only the news you want to read!
Learn More |
||
Full-service, expert consulting
Learn More |
||