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With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…
Visual Molecular Dynamics (VMD) is one of the most widely used molecular graphics software in the community of theoretical simulations. So far, however, it still lacks a graphical user interface (GUI) for molecular manipulations when doing…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Analyzing nonadiabatic molecular dynamics trajectories traditionally heavily relies on expert intuition and visual pattern recognition, a process that is difficult to formalize. We present VisU, a vision-driven framework that leverages the…
Virtual Reality (VR) is seeing increased adoption across many fields. The field of experimental cognitive science is also testing utilization of the technology combined with physiological measures such as electroencephalography (EEG) and…
In real life, grasping is one of the fundamental and effective forms of interaction when manipulating objects. This holds true in the physical and virtual world; however, unlike the physical world, virtual reality (VR) is grasped in a…
This paper introduces a novel model-free approach to synthesize virtual sensors for the estimation of dynamical quantities that are unmeasurable at runtime but are available for design purposes on test benches. After collecting a dataset of…
Virtual human simulation integrated into virtual reality applications is mainly used for virtual representation of the user in virtual environment or for interactions between the user and the virtual avatar for cognitive tasks. In this…
In this paper, we describe the development and operating principles of an immersive virtual reality (VR) visualisation environment that is designed around the use of consumer VR headsets in an existing wide area motion capture suite. We…
Classical topological concepts are applied to understand high performance computing simulations of molecules writhing in three dimensional space. These simulations produce peta-bytes of floating point data, to describe 3 dimensional changes…
Numerical simulation serves as a cornerstone in scientific modeling, yet the process of fine-tuning simulation parameters poses significant challenges. Conventionally, parameter adjustment relies on extensive numerical simulations, data…
In most VR experiences, the visual sense dominates other modes of sensory input, encouraging non-visual senses to respond as if the visual were real. The simulated visual world thus becomes a sort of felt actuality, where the 'actual'…
The intricate design of real complex injection molds poses significant challenges. Mold design vali-dation often falls to operators with tool-handling experience but limited CAD proficiency. Unlike other industries, the scale and costs of…
Inherent uncertainty in geological data acquisition leads to the generation of large ensembles of equiprobable 3D reservoir models. Running computationally costly numerical flow simulations across such a vast solution space is infeasible. A…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
We introduce a multi-user VR co-location framework that synchronizes users within a shared virtual environment aligned to physical space. Our approach combines a motion capture system with SLAM-based inside-out tracking to deliver smooth,…
The complexity of the data generated by (magneto)-hydrodynamic (HD/MHD) simulations requires advanced tools for their analysis and visualization. The dramatic improvements in virtual reality (VR) technologies have inspired us to seek the…
It has been reported that virtual reality can be a useful tool for ergonomics study. The proposed integrated simulation system aims at measuring operator's performance in an interactive way for 2D control panel design. By incorporating some…