The rise of machine learning (ML) has created an explosion in the potential strategies which may be used to learn from data in order to make scientific predictions. For physical scientists who wish to apply ML strategies to a particular domain, this has created a bewildering scenario, where it is difficult to make an a priori assessment of what strategy to adopt within a vast space of possibilities.
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Really excited to see work by Dr. Simon Bennie featured on the cover of this month’s issue of the Journal of Chemical Education. The paper, which you can access here, outlines how Narupa, our open-source VR-enabled interactive simulation framework, was applied to develop a computational laboratory exercise enabling undergraduate students to better understand the dynamics and interactions that guide drug-protein binding.

In The Doors of Perception, Aldous Huxley recounted his experience taking mescaline under the guidance of the psychiatrist Humphrey Osmond. He wrote how it enabled him to glimpse the intrinsic energetic luminosity of matter: “the miracle, moment by moment, of naked existence… flowers shining with their own inner light and all but quivering under the pressure of the significance with which they were charged… [even] the folds of my grey flannel trousers were charged with Isness.”

“Isness” is our latest VR research project, designed to explore how the Narupa VR tools can be adapted to enable participants to experience the energetic essence of matter, and elicit perceptual responses comparable to psychedelic experiences. You can read more in an open-access paper we’ve just posted to the arXiv!

Very excited to announce a beta release of the open-source Narupa VR-enabled builder, which allows the building, designing, and editing of molecules.
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Excited to report on work we’ve just posted to the arXiv, describing interactive molecular dynamics in virtual reality (iMD-VR) using the open-source Narupa framework as an efficient strategy for generating reversible protein-ligand binding and unbinding pathways.
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(c) Rachel Freire, Becca Rose, & the Intangible Realities Lab, licensed under CC-BY-SA 4.0

Following on from some preliminary work we published in early 2019, I had an amazing last few days in the Intangible Realities Laboratory, spending time with the fabulous E-textile artists Rachel Freire and Becca Rose making v3 of our open-source VR data gloves, which we have specifically designed to facilitate multi-person interaction of the sort required to carry out careful molecular manipulations during interactive simulations.
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Stay tuned, the IRL have just released a prototype for a molecular builder, the latest addition to the open-source Narupa family! Features are being actively developed right now… if you have ideas or features you’d like to see (or bugs to report) let us know via the GitLab issue repository!

New open-access paper from the IRL showing how interactive quantum chemistry in VR can be used to efficiently train Neural Nets to learn potential energy functions. As an ‘Editor’s Choice’ paper, it was featured on the cover, and is already one of the journal’s most read papers.

finally! an open-access paper describing our open-source iMD-VR framework Narupa has been published as in J Chem Phys , and it’s been selected as the “Editor’s Pick featured article”. It’s also scheduled to appear on the journal’s cover, featuring an image made by IRL PhD student Alexander Jamieson-Binnie.

We’ve just published an open access article (arxiv.1902.01827) describing Narupa, our open-source multi-person iMD-VR (interactive molecular dynamics in virtual reality) framework. To go along with the article, we’ve published a stable beta executable of Narupa, available at irl.itch.io/narupaxr.
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