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Researchers in the humanities are among the many who are now exploring the world of big data. They have begun to use programming languages like Python or R and their corresponding libraries to manipulate large data sets and discover brand…
I begin with a brief history of N-body simulation and visualization and then go on to describe various methods for creating images and animations of modern simulations in cosmology and galactic dynamics. These techniques are incorporated…
Last several years, GPUs are used to accelerate computations in many computer science domains. We focused on GPU accelerated Support Vector Machines (SVM) training with non-linear kernel functions. We had searched for all available GPU…
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecular dynamics codes, enabling rapid and portable development of…
The parallelism afforded by GPUs presents significant advantages in training controllers through reinforcement learning (RL). However, integrating model-based optimization into this process remains challenging due to the complexity of…
Processing-in-Memory (PIM) has emerged as a promising computing paradigm to address the memory wall and the fundamental bottleneck of the von Neumann architecture by reducing costly data movement between memory and processing units. As with…
New web technologies have enabled the deployment of powerful GPU-based computational pipelines that run entirely in the web browser, opening a new frontier for accessible scientific visualization applications. However, these new…
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…
Graph Neural Networks (GNNs) are emerging ML models to analyze graph-structure data. Graph Neural Network (GNN) execution involves both compute-intensive and memory-intensive kernels, the latter dominates the total time, being significantly…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
Tremendous advances in parallel computing and graphics hardware opened up several novel real-time GPU applications in the fields of computer vision, computer graphics as well as augmented reality (AR) and virtual reality (VR). Although…
Getting the best performance from the ever-increasing number of hardware platforms has been a recurring challenge for data processing systems. In recent years, the advent of data science with its increasingly numerous and complex types of…
Fast execution of complex quantum circuit simulations are crucial for verification of theoretical algorithms paving the way for their successful execution on the quantum hardware. However, the main stream CPU-based platforms for circuit…
Architectural simulators help in better understanding the behaviour of existing architectures and the design of new architectures. Virtualization has regained importance and this has put a pressing demand for the simulation of virtualized…
Quantum computing is an emerging field that utilizes the unique principles of quantum mechanics to offer significant advantages in algorithm execution over classical approaches. This potential is particularly promising in the domain of…
Universal Multimodal Retrieval (UMR) aims to map different modalities (e.g., visual and textual) into a shared embedding space for multi-modal retrieval. Existing UMR methods can be broadly divided into two categories: early-fusion…
GigaAPI is a user-space API that simplifies multi-GPU programming, bridging the gap between the capabilities of parallel GPU systems and the ability of developers to harness their full potential. The API offers a comprehensive set of…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
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…
Efficiently exploiting GPUs is increasingly essential in scientific computing, as many current and upcoming supercomputers are built using them. To facilitate this, there are a number of programming approaches, such as CUDA, OpenACC and…