Related papers: Online simulation powered learning modules for mat…
We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
Interdisciplinary collaboration is essential for the advance of research. As domain subjects become more and more specialized, researchers need to cross disciplines for insights from peers in other areas to have a broader and deeper…
Online tools provide unique access to research students' study habits and problem-solving behavior. In MOOCs, this online data can be used to inform instructors and to provide automatic guidance to students. However, these techniques may…
It is desired to equip robots with the capability of interacting with various soft materials as they are ubiquitous in the real world. While physics simulations are one of the predominant methods for data collection and robot training,…
Machine learning has seen a vast increase of interest in recent years, along with an abundance of learning resources. While conventional lectures provide students with important information and knowledge, we also believe that additional…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
The definition of the augmented reality concept is based on the analysis of scientific publications. It is noted that online experiments with augmented reality provide students with the opportunity to observe and describe the operation with…
The COVID-19 pandemic highlighted the challenges of maintaining hands-on laboratory instruction in undergraduate physics education. In response, we developed and deployed an interactive online physics laboratory platform designed to closely…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this…
This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can…
Materials science has a significant impact on society and its quality of life, e.g., through the development of safer, more durable, more economical, environmentally friendly, and sustainable materials. Visual computing in materials science…
Computational micromagnetics requires numerical solution of partial differential equations to resolve complex interactions in magnetic nanomaterials. The Virtual Micromagnetics project described here provides virtual machine simulation…
Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
Simulations are highly valuable in marine robotics, offering a cost-effective and controlled environment for testing in the challenging conditions of underwater and surface operations. Given the high costs and logistical difficulties of…
An adventure at engineering design and modeling is possible with a Virtual Reality Environment (VRE) that uses multiple computer-generated media to let a user experience situations that are temporally and spatially prohibiting. In this…