Nav: Home

Interactive quantum chemistry in virtual reality

May 23, 2019

Scientists from the University of Bristol's Intangible Realities Laboratory (IRL) and ETH Zurich have used virtual reality and artificial intelligence algorithms to learn the details of chemical change.

In a cover article published today in The Journal of Physical Chemistry, researchers across the University of Bristol and ETH Zurich describe how advanced interaction and visualisation frameworks using virtual reality (VR) enable humans to train machine-learning algorithms and accelerate scientific discovery.

The team describe their work designing a state-of-the-art open-source VR software framework which can carry out 'on-the-fly' quantum mechanics calculations.

It allows research scientists to explore sophisticated physics models of complex molecular rearrangements which involve the making and breaking of chemical bonds, the first time that virtual reality has been used to enable such a thing.

The team used their interactive VR system to 'teach' quantum chemistry to neural networks.

Lead author Silvia Amabilino, who works between the IRL and Bristol's Centre for Computational Chemistry, said "Generating datasets to teach quantum chemistry to machines is a longstanding challenge.

"Our results suggest that human intuition, combined with VR, can generate high-quality training data, and thus improve machine learning models."

Co-author, Dr Lars Bratholm, who works between the IRL, the Centre for Computational Chemistry, and the School of Mathematics added: "For most scientific computational workflows, the bottleneck is processing power. But machine learning has created a scenario where the new bottleneck is the ability to quickly generate high-quality data."

Royal Society Research fellow Dr David Glowacki, who heads up the IRL across Bristol's Department of Computer Science and School of Chemistry, said: "Immersive tools like VR provide an efficient means for humans to express high-level scientific and design insight. As far as we know, this work represents the first time that a VR framework has been used to generate data for training a neural network."

The rise of machine learning and automation across science and society has led to important questions as to the sort of scientific future we should be consciously working to design over the next few decades. Narratives of our emerging future often cast automation as the ultimate end, and it is sometimes unclear where the human fits in.

Professor Markus Reiher from ETH added: "This work shows that advanced visualization and interaction frameworks like VR and AR enable humans to complement automated machine learning approaches and accelerate scientific discovery.

"The paper offers an interesting vision for how science may evolve in the near future, where humans focus their efforts on how to effectively train machines."
-end-


University of Bristol

Related Virtual Reality Articles:

Easing the burden of coronavirus with virtual reality
A new article discusses the psychological stresses imposed by the coronavirus pandemic and suggests that virtual reality can help alleviate the psychological impact of the need for social isolation.
Virtual reality makes empathy easier
Virtual reality activates brain networks that increase your ability to identify with other people, according to new research published in eNeuro.
Physiotherapy could be done at home using virtual reality
Virtual reality could help physiotherapy patients complete their exercises at home successfully thanks to researchers at WMG, University of Warwick, who managed to combine VR technology with 3D motion capture.
Using virtual reality to help individuals with autism spectrum disorder
Novel interventions using virtual reality to aid individuals with autism spectrum disorder (ASD) handle common scenarios may include helping youngsters navigate air travel.
Virtual reality illuminates the power of opioid-associated memories
The brain acts differently when remembering environments associated with drug use.
Virtual reality could help flu vaccination rates
Using a virtual reality simulation to show how flu spreads and its impact on others could be a way to encourage more people to get a flu vaccination, according to a study by researchers at the University of Georgia and the Oak Ridge Associated Universities in Oak Ridge, Tennessee.
Virtual reality becomes more real
Scientists from Skoltech ADASE (Advanced Data Analytics in Science and Engineering) lab have found a way to enhance depth map resolution, which should make virtual reality and computer graphics more realistic.
Is virtual reality the next big thing in art therapy?
Researchers from Drexel University's College of Nursing and Health Professions in the Creative Arts Therapies Department conducted a study to see if virtual reality can be used as an expressive tool in art therapy.
Intuitive in the virtual reality
Through the crafty use of magnetic fields, scientists from HZDR and Johannes Kepler University in Linz have developed the first electronic sensor that can simultaneously process both touchless and tactile stimuli.
An artificial skin that can help rehabilitation and enhance virtual reality
EPFL scientists have developed a soft artificial skin that provides haptic feedback and -- thanks to a sophisticated self-sensing mechanism -- has the potential to instantaneously adapt to a wearer's movements.
More Virtual Reality News and Virtual Reality Current Events

Trending Science News

Current Coronavirus (COVID-19) News

Top Science Podcasts

We have hand picked the top science podcasts of 2020.
Now Playing: TED Radio Hour

Clint Smith
The killing of George Floyd by a police officer has sparked massive protests nationwide. This hour, writer and scholar Clint Smith reflects on this moment, through conversation, letters, and poetry.
Now Playing: Science for the People

#562 Superbug to Bedside
By now we're all good and scared about antibiotic resistance, one of the many things coming to get us all. But there's good news, sort of. News antibiotics are coming out! How do they get tested? What does that kind of a trial look like and how does it happen? Host Bethany Brookeshire talks with Matt McCarthy, author of "Superbugs: The Race to Stop an Epidemic", about the ins and outs of testing a new antibiotic in the hospital.
Now Playing: Radiolab

Dispatch 6: Strange Times
Covid has disrupted the most basic routines of our days and nights. But in the middle of a conversation about how to fight the virus, we find a place impervious to the stalled plans and frenetic demands of the outside world. It's a very different kind of front line, where urgent work means moving slow, and time is marked out in tiny pre-planned steps. Then, on a walk through the woods, we consider how the tempo of our lives affects our minds and discover how the beats of biology shape our bodies. This episode was produced with help from Molly Webster and Tracie Hunte. Support Radiolab today at Radiolab.org/donate.