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Recent breakthroughs in Large-scale language models (LLMs) have demonstrated impressive performance on various tasks. The immense sizes of LLMs have led to very high resource demand and cost for running the models. Though the models are…

Centrality measures for simple graphs/networks are well-defined and each has numerous main-memory algorithms. However, for modeling complex data sets with multiple types of entities and relationships, simple graphs are not ideal. Multilayer…

Computational inference of causal relationships underlying complex networks, such as gene-regulatory pathways, is NP-complete due to its combinatorial nature when permuting all possible interactions. Markov chain Monte Carlo (MCMC) has been…

A recent novel extension of multi-output Gaussian processes handles heterogeneous outputs assuming that each output has its own likelihood function. It uses a vector-valued Gaussian process prior to jointly model all likelihoods' parameters…

The Morse-Smale complex is a well studied topological structure that represents the gradient flow behavior between critical points of a scalar function. It supports multi-scale topological analysis and visualization of feature-rich…

Training large language models (LLMs) is a computationally intensive task, which is typically conducted in data centers with homogeneous high-performance GPUs. In this paper, we explore an alternative approach by deploying training…

Bayesian methods for learning Gaussian graphical models offer a principled framework for quantifying model uncertainty and incorporating prior knowledge. However, their scalability is constrained by the computational cost of jointly…

AI accelerator processing capabilities and memory constraints largely dictate the scale in which machine learning workloads (e.g., training and inference) can be executed within a desirable time frame. Training a state of the art,…

The realized stochastic volatility (RSV) model that utilizes the realized volatility as additional information has been proposed to infer volatility of financial time series. We consider the Bayesian inference of the RSV model by the Hybrid…

Improving the computational efficiency of quantum many-body calculations from a hardware perspective remains a critical challenge. Although field-programmable gate arrays (FPGAs) have recently been exploited to improve the computational…

Gaussian Process (GP) kernels are central to Bayesian optimization (BO), yet designing effective kernels for high-dimensional problems still relies on extensive manual engineering. Existing automated approaches struggle in high dimensions…

We introduce a fusion of GPU accelerated primal heuristics for Mixed Integer Programming. Leveraging GPU acceleration enables exploration of larger search regions and faster iterations. A GPU-accelerated PDLP serves as an approximate LP…

We present efficient algorithms to build data structures and the lists needed for fast multipole methods. The algorithms are capable of being efficiently implemented on both serial, data parallel GPU and on distributed architectures. With…

We explore how the big-three computing paradigms -- symmetric multi-processor (SMC), graphical processing units (GPUs), and cluster computing -- can together be brought to bare on large-data Gaussian processes (GP) regression problems via a…

Hamiltonian Monte Carlo (HMC) is a powerful and accurate method to sample from the posterior distribution in Bayesian inference. However, HMC techniques are computationally demanding for Bayesian neural networks due to the high…

Computational intensity and sequential nature of estimation techniques for Bayesian methods in statistics and machine learning, combined with their increasing applications for big data analytics, necessitate both the identification of…

In the stochastic gradient descent (SGD) for sequential simulations such as the neural stochastic differential equations, the Multilevel Monte Carlo (MLMC) method is known to offer better theoretical computational complexity compared to the…

Markov Chain Monte Carlo (MCMC) is a well-established family of algorithms primarily used in Bayesian statistics to sample from a target distribution when direct sampling is challenging. Existing work on Bayesian decision trees uses MCMC.…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

We present a novel parallel algorithm for cloth simulation that exploits multiple GPUs for fast computation and the handling of very high resolution meshes. To accelerate implicit integration, we describe new parallel algorithms for sparse…