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Restricted Boltzmann machines (RBMs) are powerful machine learning models, but learning and some kinds of inference in the model require sampling-based approximations, which, in classical digital computers, are implemented using expensive…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
This paper presents the principal challenges and opportunities associated with computational biomechanics research. The underlying cognitive control involved in the process of human motion is inherently complex, dynamic, multidimensional,…
In recent years, the research community has raised serious questions about the reproducibility of scientific work. In particular, since many studies include some kind of computing work, reproducibility is also a technological challenge, not…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Nowadays, micromagnetic simulations are a common tool for studying a wide range of different magnetic phenomena, including the ferromagnetic resonance. A technique for evaluating reliability and validity of different micromagnetic…
Scientists often explore and analyze large-scale scientific simulation data by leveraging two- and three-dimensional visualizations. The data and tasks can be complex and therefore best supported using myriad display technologies, from…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
Computational micromagnetics has become an indispensable tool for the theoretical investigation of magnetic structures. Classical micromagnetics has been successfully applied to a wide range of applications including magnetic storage media,…
With the increasing amount of data and use of computation in science, software has become an important component in many different domains. Computing is now being used more often and in more aspects of scientific work including data…
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…
Artificial magnetic molecules can contribute to progressing towards large scale quantum computation by: a) integrating multiple quantum resources and b) reducing the computational costs of some applications. Chemical design, guided by…
At the frontier of most areas in science, computer simulations play a central role. The traditional division of natural science into experimental and theoretical investigations is now completely outdated. Instead, theory, simulation, and…
Magnetic navigation systems, including magnetic tracking systems and magnetic actuation systems, have shown great potential for occlusion-free localization and remote control of intracorporeal medical devices and robots in minimally…
Computational experiments have become essential for scientific discovery, allowing researchers to test hypotheses, analyze complex datasets, and validate findings. However, as computational experiments grow in scale and complexity, ensuring…
We present an open-source software package, Vegas, for the atomistic simulation of magnetic materials. Using the classical Heisenberg model and the Monte Carlo Metropolis algorithm, Vegas provides the required tools to simulate and analyze…
Computer simulations have become a very powerful tool for scientific research. In order to facilitate research in computational biology, the BioDynaMo project aims at a general platform for biological computer simulations, which should be…
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…
Computational physics increasingly depends on large simulation datasets generated by software that remains under active development for many years. In such settings, reproducibility requires not only well documented data but also explicit…