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Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simulations are used widely to compute a number of individual…
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…
Advancements in large language models (LLMs) are showing promising impact in software development and programming assistance. However, these models struggle when operating on low-level backend code. This challenge is exacerbated in the…
After years of using Graphics Processing Units (GPUs) to accelerate scientific applications in fields as varied as tomography, computer vision, climate modeling, digital forensics, geospatial databases, particle physics, radio astronomy,…
Sparse General Matrix Multiply (SpGEMM) is key for various High-Performance Computing (HPC) applications such as genomics and graph analytics. Using the semiring abstraction, many algorithms can be formulated as SpGEMM, allowing…
Modern Systems on Chip (SoC), almost as a rule, require accelerators for achieving energy efficiency and high performance for specific tasks that are not necessarily well suited for execution in standard processing units. Considering the…
Particle accelerator modeling is an important field of research and development, essential to investigating, designing and operating some of the most complex scientific devices ever built. Kinetic simulations of relativistic, charged…
Graphics Processing Units (GPUs) have revolutionized the computing landscape over the past decade. However, the growing energy demands of data centres and computing facilities equipped with GPUs come with significant capital and…
Stochastic simulation techniques employed for the analysis of portfolios of insurance/reinsurance risk, often referred to as `Aggregate Risk Analysis', can benefit from exploiting state-of-the-art high-performance computing platforms. In…
Optimizing communication performance is imperative for large-scale computing because communication overheads limit the strong scalability of parallel applications. Today's network cards contain rather powerful processors optimized for data…
Ensemble learning is a powerful paradigm that has been usedin the top state-of-the-art machine learning methods like Random Forestsand XGBoost. Inspired by the success of such methods, we have devel-oped a new Genetic Programming method…
The analysis of the evolutionary dynamics of a population with many polymorphic loci is challenging since a large number of possible genotypes needs to be tracked. In the absence of analytical solutions, forward computer simulations are an…
While parallel architectures based on clusters of Processing Elements (PEs) sharing L1 memory are widespread, there is no consensus on how lean their PE should be. Architecting PEs as vector processors holds the promise to greatly reduce…
Genetic algorithm (GA) is a stochastic metaheuristic process consisting on the evolution of a population of candidate solutions for a given optimization problem. By extension, multipopulation genetic algorithm (MPGA) aims for efficiency by…
We describe a computational framework for hierarchical Bayesian inference with simple (typically single-plate) parametric graphical models that uses graphics processing units (GPUs) to accelerate computations, enabling deployment on very…
The field of plasma physics heavily relies on simulations to model various phenomena, such as instabilities, turbulence, and nonlinear behaviors that would otherwise be difficult to study from a purely theoretical approach. Simulations are…
General-purpose Sparse Matrix-Matrix Multiplication (SpMM) is a fundamental kernel in scientific computing and deep learning. The emergence of new matrix computation units such as Tensor Cores (TCs) brings more opportunities for SpMM…
Sparse convolution plays a pivotal role in emerging workloads, including point cloud processing in AR/VR, autonomous driving, and graph understanding in recommendation systems. Since the computation pattern is sparse and irregular,…
Heterogeneous computing integrates diverse processing elements, such as CPUs, GPUs, and FPGAs, within a single system, aiming to leverage the strengths of each architecture to optimize performance and energy consumption. In this context,…
As the size of large language models continue to scale, so does the computational resources required to run it. Spiking Neural Networks (SNNs) have emerged as an energy-efficient approach to deep learning that leverage sparse and…