(ScienceDaily) Researchers from the University of Bristol and ETH Zurich have used their interactive VR system to ‘teach’ quantum chemistry to neural networks. The team recently described their work in The Journal of Physical Chemistry, describing how they designed 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.
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.”