machine learning from VR-generated data

New paper posted to the arXiv, which I’m really excited about, where we describe how user-guided real-time interactive quantum mechanics (QM) simulations in virtual reality (iMD-VR) can be used to train neural networks to learn QM energy functions. The paper is entitled “Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality”.
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setting our {open-source} VR framework free!

Sounding the gong & ringing the bells the moment we set the project free!

After nearly three years of research & development, I’m happy to announce that we have finally open sourced our multi-person, virtual-reality enabled, real-time simulation framework. It lets groups of researchers go into VR, and touch molecular objects as if they were tangible objects. Our working name for the project is ‘Narupa’, which we arrived by combining the prefix ‘nano’ and the suffix ‘arupa’. Wikipedia explains how arūpa is a Sanskrit word describing non-physical and non-material objects. It seemed to us a good concept for describing what it’s like to interact with simulated nanoscale objects. It’s still a name-in-progress, so let us know how you find it.
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launch of a new {open-source} community!

In order to focus my energy on open-source & community projects, I’ve recently decided to step away from Interactive Scientific, a company which I co-founded in 2013. I am now focusing intention on ArtSci International, a non-profit that supports open-source software tools for scientific simulation and aesthetic enquiry. Open innovation & community-values will form the bedrock of our ethos moving forward, taking inspiration from companies like Mozilla. It’s something I’m excited about, because a strong intellectual commons encapsulates the values, philosophy, and approach that has driven scientific enquiry for centuries. ArtSci’s mission will be focussed on supporting various community projects in order to enable cooperative learning. Stay tuned for more!

Figuring @ the Wickham Theatre!

The last couple weeks have been lots of fun! With support from the Leverhulme Trust, the Royal Society, Arts Council England, and the EPSRC CHAMPS programme, I’ve been working on a project called “Figuring” at the Wickham theatre in the University of Bristol’s Department of Drama, with a talented team drawn across artistic, scientific, and technological practices. On 21 Sept, we showed Figuring to an audience of artists, producers, and technologists. This follows on from a previous showings of Figuring, for example at the Knowle West Media Centre, as part of their Commons Sense programme.
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VR Enabled real-time simulation: NYT, Nature, BBC

Really excited to report that the open access Science Advances paper published by O’Connor et al. during the summer, entitled “Sampling molecular conformations and dynamics in a multiuser virtual reality framework” has since generated significant media exposure, having been picked up by a number of scientific media outlets. Nature, the New York Times, and the BBC’s “Science in Action” show (the VR piece begins 7 mins in) all contacted me in order to discuss the implications this work could have for nanotech research. It’s been exciting to witness the interest which the paper has generated. It certainly seems to be captivating people’s imaginations, and is attracting lots of attention by workers across academia & industry.

Science Advances virtual reality paper


Working with academic colleagues from high-performance computing (HPC) and human-computer interaction (HCI), we recently published an open access paper entitled “Sampling molecular conformations and dynamics in a multiuser virtual reality framework” in the AAAS journal Science Advances. The paper described a scientifically rigorous, VR-enabled, multi-person, real-time interactive Molecular Dynamics (iMD) framework, which lets researchers use virtual reality to literally reach out & touch real-time molecular physics using cloud-mounted supercomputing.
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