Matthew Pratola

Qilong Pan, Sameh Abdulah, Mustafa Abduljabbar et al.

Emulating computationally intensive scientific simulations is crucial for enabling uncertainty quantification, optimization, and informed decision-making at scale. Gaussian Processes (GPs) offer a flexible and data-efficient foundation for statistical emulation, but their poor scalability limits applicability to large datasets. We introduce the Scaled Block Vecchia (SBV) algorithm for distributed GPU-based systems. SBV integrates the Scaled Vecchia approach for anisotropic input scaling with the Block Vecchia (BV) method to reduce computational and memory complexity while leveraging GPU acceleration techniques for efficient linear algebra operations. To the best of our knowledge, this is the first distributed implementation of any Vecchia-based GP variant. Our implementation employs MPI for inter-node parallelism and the MAGMA library for GPU-accelerated batched matrix computations. We demonstrate the scalability and efficiency of the proposed algorithm through experiments on synthetic and real-world workloads, including a 50M point simulation from a respiratory disease model. SBV achieves near-linear scalability on up to 512 A100 and GH200 GPUs, handles 2.56B points, and reduces energy use relative to exact GP solvers, establishing SBV as a scalable and energy-efficient framework for emulating large-scale scientific models on GPU-based distributed systems.

Reza Mohammadi, Matthew Pratola, Maurits Kaptein

Decision trees are flexible models that are well suited for many statistical regression problems. In a Bayesian framework for regression trees, Markov Chain Monte Carlo (MCMC) search algorithms are required to generate samples of tree models according to their posterior probabilities. The critical component of such an MCMC algorithm is to construct good Metropolis-Hastings steps for updating the tree topology. However, such algorithms frequently suffering from local mode stickiness and poor mixing. As a result, the algorithms are slow to converge. Hitherto, authors have primarily used discrete-time birth/death mechanisms for Bayesian (sums of) regression tree models to explore the model space. These algorithms are efficient only if the acceptance rate is high which is not always the case. Here we overcome this issue by developing a new search algorithm which is based on a continuous-time birth-death Markov process. This search algorithm explores the model space by jumping between parameter spaces corresponding to different tree structures. In the proposed algorithm, the moves between models are always accepted which can dramatically improve the convergence and mixing properties of the MCMC algorithm. We provide theoretical support of the algorithm for Bayesian regression tree models and demonstrate its performance.