Related papers: Enabling particle applications for exascale comput…
Efficient representations of data are essential for processing, exploration, and human understanding, and Principal Component Analysis (PCA) is one of the most common dimensionality reduction techniques used for the analysis of large,…
The emergence of CXL (Compute Express Link) promises to transform the status of interconnects between host and devices and in turn impact the design of all software layers. With its low overhead, low latency, and memory coherency…
Pre-exascale High Performance Computers (HPC) can reach more than 400 Pflop/s real perfor-mance according the HPLinpack benchmarks. For nanoscience and quantum biology there are requirements for those program codes based on quantum physics…
The Kassiopeia particle tracking framework is an object-oriented software package using modern C++ techniques, written originally to meet the needs of the KATRIN collaboration. Kassiopeia features a new algorithmic paradigm for particle…
Despite the rapid development of computational hardware, the treatment of large and high dimensional data sets is still a challenging problem. This paper provides a twofold contribution to the topic. First, we propose a Gaussian Mixture…
Supercomputers become faster as hardware and software technologies continue to evolve. Current supercomputers are capable of 1015 floating point operations per second (FLOPS) that called Petascale system. The High Performance Computer (HPC)…
PiNNAcLe is an implementation of our adaptive learn-on-the-fly algorithm for running machine-learning potential (MLP)-based molecular dynamics (MD) simulations -- an emerging approach to simulate the large-scale and long-time dynamics of…
The advent of computationally demanding algorithms and high data rate instruments in new space applications pushes the space industry to explore disruptive solutions for on-board data processing. We examine heterogeneous computing…
High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…
Despite numerous advances in the field and a seemingly ever-increasing amount of investment, we are still some years away from seeing a production quantum computer in action. However, it is possible to make some educated guesses about the…
Predictive Coding (PC) offers a brain-inspired alternative to backpropagation for neural network training, described as a physical system minimizing its internal energy. However, in practice, PC is predominantly digitally simulated,…
Contemporary connected vehicles host numerous applications, such as diagnostics and navigation, and new software is continuously being developed. However, the development process typically requires offline batch processing of large data…
Research progress in quantum computing has, thus far, focused on a narrow set of application domains. Expanding the suite of quantum application domains is vital for the discovery of new software toolchains and architectural abstractions.…
Programming efficiently heterogeneous systems is a major challenge, due to the complexity of their architectures. Intel oneAPI, a new and powerful standards-based unified programming model, built on top of SYCL, addresses these issues. In…
Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Developing software to effectively take advantage of growth in parallel and distributed processing capacity poses significant challenges. Traditional programming techniques allow a user to assume that execution, message passing, and memory…
Sustainability in high performance computing (HPC) is a major challenge not only for HPC centers and their users, but also for society as the climate goals become stricter. A lot of effort went into reducing the energy consumption of…
We present a new open-source cosmological code, called SWIFT, designed to solve the equations of hydrodynamics using a particle-based approach (Smooth Particle Hydrodynamics) on hybrid shared/distributed-memory architectures. SWIFT was…
The exascale race is at an end with the announcement of the Aurora and Frontier machines. This next generation of supercomputers utilize diverse hardware architectures to achieve their compute performance, providing an added onus on the…