Related papers: Sampling molecular conformations and dynamics in a…
A conventional study of fluid simulation involves different stages including conception, simulation, visualization, and analysis tasks. It is, therefore, necessary to switch between different software and interactive contexts which implies…
4D modeling of human-object interactions is critical for numerous applications. However, efficient volumetric capture and rendering of complex interaction scenarios, especially from sparse inputs, remain challenging. In this paper, we…
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to…
This paper describes a 2D and 3D simulation engine that quantitatively models the statics, dynamics, and non-linear deformation of heterogeneous soft bodies in a computationally efficient manner. There is a large body of work simulating…
The relation between a structure and the function running on that structure is of central interest in many fields, including computer science, biology (organ vs. function), psychology (body vs. mind), architecture (designs vs.…
Finding informative low-dimensional descriptions of high-dimensional simulation data (like the ones arising in molecular dynamics or kinetic Monte Carlo simulations of physical and chemical processes) is crucial to understanding physical…
Humanity is at the forefront of yet another digital revolution, where the lines between real and virtual worlds are dissolving, reshaping how we perceive and interact with our surroundings. In this context, we introduce a transformative…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
We propose and study a novel cross-reality environment that seamlessly integrates a monoscopic 2D surface (an interactive screen with touch and pen input) with a stereoscopic 3D space (an augmented reality HMD) to jointly host spatial data…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Interactive volume visualization using a mixed reality (MR) system helps provide users with an intuitive spatial perception of volumetric data. Due to sophisticated requirements of user interaction and vision when using MR head-mounted…
Academic events, such as a doctoral thesis defense, are typically limited to either physical co-location or flat video conferencing, resulting in rigid participation formats and fragmented presence. We present a multimodal framework that…
We present a neural-operator-accelerated concurrent multiscale framework that couples atomistic simulations with continuum finite-element analysis for history-dependent materials, thereby making atomistic-continuum multiscale simulations of…
Microbiomes are a vital part of the human body, engaging in tasks like food digestion and immune defense. Their structure and function must be understood in order to promote host health and facilitate swift recovery during disease. Due to…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Animating an avatar that reflects a user's action in the VR world enables natural interactions with the virtual environment. It has the potential to allow remote users to communicate and collaborate in a way as if they met in person.…
We present a novel method for populating 3D indoor scenes with virtual humans that can navigate in the environment and interact with objects in a realistic manner. Existing approaches rely on training sequences that contain captured human…
We present a virtual reality (VR) framework to automate the data collection process in cloth folding tasks. The framework uses skeleton representations to help the user define the folding plans for different classes of garments, allowing…
Desktop environments can integrate augmented reality (AR) head-worn devices to support 3D representations, visualizations, and interactions in a novel yet familiar setting. As users navigate across the dual realities -- desktop and AR -- a…