Rhoslyn Roebuck Williams

Mohamed Dhouioui, Jonathan Barnoud, Rhoslyn Roebuck Williams et al.

Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their utility, MD simulations are expensive, owing to the high dimensionality of molecular systems. Interactive molecular dynamics in virtual reality (iMD-VR) has recently emerged as a "human-in-the-loop" strategy for efficiently navigating hyper-dimensional molecular systems. By providing an immersive 3D environment that enables visualization and manipulation of real-time molecular simulations running on high-performance computing architectures, iMD-VR enables researchers to reach out and guide molecular conformational dynamics, in order to efficiently explore complex, high-dimensional molecular systems. Moreover, iMD-VR simulations generate rich datasets that capture human experts' spatial insight regarding molecular structure and function. This paper explores the use of researcher-generated iMD-VR datasets to train AI agents via imitation learning (IL). IL enables agents to mimic complex behaviours from expert demonstrations, circumventing the need for explicit programming or intricate reward design. In this article, we review IL across robotics and Multi-agents systems domains which are comparable to iMD-VR, and discuss how iMD-VR recordings could be used to train IL models to interact with MD simulations. We then illustrate the applications of these ideas through a proof-of-principle study where iMD-VR data was used to train a CNN network on a simple molecular manipulation task; namely, threading a small molecule through a nanotube pore. Finally, we outline future research directions and potential challenges of using AI agents to augment human expertise in navigating vast molecular conformational spaces.

Rachel Freire, Becca Rose Glowacki, Rhoslyn Roebuck Williams et al.

As VR finds increasing application in scientific research domains like nanotechnology and biochemistry, we are beginning to better understand the domains in which it brings the most benefit, as well as the gestures and form factors that are most useful for specific applications. Here we describe Open-source Mudra Gloves for Virtual Reality (OMG-VR): etextile gloves designed to facilitate research scientists and students carrying out detailed and complex manipulation of simulated 3d molecular objects in VR. The OMG-VR is designed to sense when a user pinches together their thumb and index finger, or thumb and middle finger, forming a "mudra" position. Tests show that they provide good positional tracking of the point at which a pinch takes place, require no calibration, and are sufficiently accurate and robust to enable scientists to accomplish a range of tasks that involve complex spatial manipulation of molecules. The open source design offers a promising alternative to existing controllers and more costly commercial VR data gloves.

David R. Glowacki, Rhoslyn Roebuck Williams, Olivia M. Maynard et al.

With a growing body of research highlighting the therapeutic potential of experiential phenomenology which diminishes egoic identity and increases one's sense of connectedness, there is significant interest in how to elicit such 'self-transcendent experiences' (STEs) in laboratory contexts. Psychedelic drugs (YDs) have proven particularly effective in this respect, producing subjective phenomenology which reliably elicits intense STEs. With virtual reality (VR) emerging as a powerful tool for constructing new perceptual environments, we describe a VR framework called 'Isness-distributed' (Isness-D) which harnesses the unique affordances of distributed multi-person VR to blur conventional self-other boundaries. Within Isness-D, groups of participants co-habit a shared virtual space, collectively experiencing their bodies as luminous energetic essences with diffuse spatial boundaries. It enables moments of 'energetic coalescence', a new class of embodied phenomenological intersubjective experience where bodies can fluidly merge, enabling participants to have an experience of including multiple others within their self-representation. To evaluate Isness-D, we adopted a citizen science approach, coordinating an international network of Isness-D 'nodes'. We analyzed the results (N = 58) using 4 different self-report scales previously applied to analyze subjective YD phenomenology (the inclusion of community in self scale, ego-dissolution inventory, communitas scale, and the MEQ30 mystical experience questionnaire). Despite the complexities associated with a distributed experiment like this, the Isness-D scores on all 4 scales were statistically indistinguishable from recently published YD studies, demonstrating that distributed VR can be used to design intersubjective STEs where people dissolve their sense of self in the connection to others.

Rhoslyn Roebuck Williams, Xan Varcoe, Becca R. Glowacki et al.

During VR demos we have performed over last few years, many participants (in the absence of any haptic feedback) have commented on their perceived ability to 'feel' differences between simulated molecular objects. The mechanisms for such 'feeling' are not entirely clear: observing from outside VR, one can see that there is nothing physical for participants to 'feel'. Here we outline exploratory user studies designed to evaluate the extent to which participants can distinguish quantitative differences in the flexibility of VR-simulated molecular objects. The results suggest that an individual's capacity to detect differences in molecular flexibility is enhanced when they can interact with and manipulate the molecules, as opposed to merely observing the same interaction. Building on these results, we intend to carry out further studies investigating humans' ability to sense quantitative properties of VR simulations without haptic technology.