相关论文: HPC Extensions to the OpenKIM Processing Pipeline

The widespread adoption of cloud-based solutions introduces privacy and security concerns. Techniques such as homomorphic encryption (HE) mitigate this problem by allowing computation over encrypted data without the need for decryption.…

We present HSIM: a dedicated pipeline for simulating observations with the HARMONI integral field spectrograph on the European Extremely Large Telescope. HSIM takes high spectral and spatial resolution input data-cubes, encoding physical…

Quantum computing (QC) introduces a novel mode of computation with the possibility of greater computational power that remains to be exploited - presenting exciting opportunities for high performance computing (HPC) applications. However,…

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the…

Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this…

Summary: The development of automated servers to predict the three-dimensional structure of proteins has seen much progress over the years. These servers make modeling simpler, but largely exclude users from the process. We present an…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…

Over the past 30 years, the cell-centred finite volume method has developed to become a viable alternative to the finite element method in the field of computational solid mechanics. The current article presents an open-source toolbox for…

Hybrid-VPIC is an extension of the open-source high-performance particle-in-cell (PIC) code VPIC incorporating hybrid kinetic ion/fluid electron solvers. This paper describes the models that are available in the code and gives an overview…

High Performance Computing (HPC), Artificial Intelligence (AI)/Machine Learning (ML), and Quantum Computing (QC) and communications offer immense opportunities for innovation and impact on society. Researchers in these areas depend on…

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

This article presents MuMFiM, an open source application for multiscale modeling of fibrous materials on massively parallel computers. MuMFiM uses two scales to represent fibrous materials such as biological network materials (extracellular…

The Imaging Computational Microscope (ICM) is a suite of computational tools for automated analysis of functional imaging data that runs under the cross-platform MATLAB environment (The Mathworks, Inc.). ICM uses a semi-supervised…

Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations…

The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek…

Biosciences have been revolutionized by next generation sequencing (NGS) technologies in last years, leading to new perspectives in medical, industrial and environmental applications. And although our motivation comes from biosciences, the…

Content addressable memory (CAM) stands out as an efficient hardware solution for memory-intensive search operations by supporting parallel computation in memory. However, developing a CAM-based accelerator architecture that achieves…

The technology of Quantum Computing (QC) is continuously evolving, as researchers explore new technologies and the public gains access to quantum computers with an increasing number of qubits. In addition, the research community and…