Related papers: Molecular Dynamics Simulations on Cloud Computing …
While the requirements of enterprise and web applications have driven the development of Cloud computing, some of its key features, such as customized environments and rapid elasticity, could also benefit scientific applications. However,…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
The concept of quantum computing has inspired a whole new generation of scientists, including physicists, engineers, and computer scientists, to fundamentally change the landscape of information technology. With experimental demonstrations…
Machine Learning (ML) is profoundly reshaping the way researchers create, implement, and operate data-intensive software. Its adoption, however, introduces notable challenges for computing infrastructures, particularly when it comes to…
-Information Technology (IT) shaped the success of organizations, giving them a solid foundation that increases both their level of efficiency as well as productivity. The computing industry is witnessing a paradigm shift in the way…
Cloud computing has rapidly emerged as model for delivering Internet-based utility computing services. In cloud computing, Infrastructure as a Service (IaaS) is one of the most important and rapidly growing fields. Cloud providers provide…
We present our ongoing work aimed at accelerating a particle-resolved direct numerical simulation model designed to study aerosol-cloud-turbulence interactions. The dynamical model consists of two main components - a set of fluid dynamics…
Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…
Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic…
A common task in scientific computing is the derivation of data. This workflow extracts the most important information from large input data and stores it in smaller derived data objects. The derived data objects can then be used for…
Although Cloud Computing promises to lower IT costs and increase users' productivity in everyday life, the unattractive aspect of this new technology is that the user no longer owns all the devices which process personal data. To lower…
Studies of strongly nonlinear dynamical systems such as turbulent flows call for superior computational prowess. With the advent of quantum computing, a plethora of quantum algorithms have demonstrated, both theoretically and…
The enabling of scientific experiments that are embarrassingly parallel, long running and data-intensive into a cloud-based execution environment is a desirable, though complex undertaking for many researchers. The management of such…
An exponential growth in computing power, which has brought more sophisticated and higher resolution simulations of the climate system, and an exponential increase in observations since the first weather satellite was put in orbit, are…
Quantum cloud computing is an emerging paradigm of computing that empowers quantum applications and their deployment on quantum computing resources without the need for a specialized environment to host and operate physical quantum…
The world has witnessed rapid technological transformation, past couple of decades and with Advent of Cloud computing the landscape evolved exponentially leading to efficient and scalable application development. Now, the past couple of…
Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal…
The ATLAS experiment at CERN relies on a worldwide distributed computing Grid infrastructure to support its physics program at the Large Hadron Collider. ATLAS has integrated cloud computing resources to complement its Grid infrastructure…
As the most important solvent, water has been at the center of interest since the advent of computer simulations. While early molecular dynamics and Monte Carlo simulations had to make use of simple model potentials to describe the atomic…
With the rapid advancement of computational techniques, Molecular Dynamics (MD) simulations have emerged as powerful tools in biomedical research, enabling in-depth investigations of biological systems at the atomic level. Among the diverse…