Interactive quantum chemistry in virtual reality

ScienceDaily | 5/23/2019 | Staff
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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.

Research - Scientists - Physics - Models - Molecular

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.

Author - Silvia - Amabilino - IRL - Bristol

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 - IRL

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...
(Excerpt) Read more at: ScienceDaily
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