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With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
We present Orbit, a unified and modular framework for robot learning powered by NVIDIA Isaac Sim. It offers a modular design to easily and efficiently create robotic environments with photo-realistic scenes and high-fidelity rigid and…
The ubiquitous presence of computer simulations in all kinds of research areas evidence their role as the new driving force for the advancement of science and engineering research. Nothing seems to escape the image of success that computer…
Scientific research involves mathematical modelling in the context of an interactive balance between theory, experiment and computation. However, computational methods and tools are still far from being appropriately integrated in the high…
Over the last two decades, scientific workflow management systems (SWfMS) have emerged as a means to facilitate the design, execution, and monitoring of reusable scientific data processing pipelines. At the same time, the amounts of data…
Computational notebooks offer researchers, practitioners, students, and educators the ability to interactively conduct analytics and disseminate reproducible workflows that weave together code, visuals, and narratives. This article explores…
Computing devices are vital to all areas of modern life and permeate every aspect of our society. The ubiquity of computing and our reliance on it has been accelerated and amplified by the COVID-19 pandemic. From education to work…
Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has…
Quantum neuromorphic computing physically implements neural networks in brain-inspired quantum hardware to speed up their computation. In this perspective article, we show that this emerging paradigm could make the best use of the existing…
Biomedical research centers can empower basic discovery and novel therapeutic strategies by leveraging their large-scale datasets from experiments and patients. This data, together with new technologies to create and analyze it, has ushered…
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…
Computational notebooks, which integrate code, documentation, tags, and visualizations into a single document, have become increasingly popular for data analysis tasks. With the advent of immersive technologies, these notebooks have evolved…
The computational demands for scientific applications are continuously increasing. The emergence of cloud computing has enabled on-demand resource allocation. However, relying solely on infrastructure as a service does not achieve the…
The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Predictive atomistic simulations are increasingly employed for data intensive high throughput studies that take advantage of constantly growing computational resources. To handle the sheer number of individual calculations that are needed…
To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
Microfluidics, the study of fluids in microscopic channels, has led to important advances in fields as diverse as microelectronics, biotechnology and chemistry. Microfluidic research is primarily based on the use of microfluidic chips,…
Computational models pervade all branches of the exact sciences and have in recent times also started to prove to be of immense utility in some of the traditionally 'soft' sciences like ecology, sociology and politics. This volume is a…