Related papers: Revisiting and Accelerating the Basin Hopping Algo…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
We present an adaptive method for the automatic scaling of Random-Walk Metropolis-Hastings algorithms, which quickly and robustly identifies the scaling factor that yields a specified overall sampler acceptance probability. Our method…
The Metropolis-Hastings (MH) algorithm is one of the most widely used Markov Chain Monte Carlo schemes for generating samples from Bayesian posterior distributions. The algorithm is asymptotically exact, flexible and easy to implement.…
Scheduling query execution plans is a particularly complex problem in shared-nothing parallel systems, where each site consists of a collection of local time-shared (e.g., CPU(s) or disk(s)) and space-shared (e.g., memory) resources and…
We introduce efficient parallel algorithms for sampling from the Gibbs distribution and estimating the partition function of Ising models. These algorithms achieve parallel efficiency, with polylogarithmic depth and polynomial total work,…
This work aims to improve the sample efficiency of parallel large-scale ranking and selection (R&S) problems by leveraging correlation information. We modify the commonly used "divide and conquer" framework in parallel computing by adding a…
Finding high-quality solutions to mixed-integer linear programming problems (MILPs) is of great importance for many practical applications. In this respect, the refinement heuristic local branching (LB) has been proposed to produce…
We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known…
Several methods exist today to accelerate Machine Learning(ML) or Deep-Learning(DL) model performance for training and inference. However, modern techniques that rely on various graph and operator parallelism methodologies rely on search…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
Multi-agent systems can be extremely efficient when solving a team-wide task in a concurrent manner. However, without proper synchronization, the correctness of the combined behavior is hard to guarantee, such as to follow a specific…
Hybrid parallelism techniques are essential for efficiently training large language models (LLMs). Nevertheless, current automatic parallel planning frameworks often overlook the simultaneous consideration of node heterogeneity and dynamic…
Real-time data processing is one of the central processes of particle physics experiments which require large computing resources. The LHCb (Large Hadron Collider beauty) experiment will be upgraded to cope with a particle bunch collision…
Random walks are a fundamental primitive used in many machine learning algorithms with several applications in clustering and semi-supervised learning. Despite their relevance, the first efficient parallel algorithm to compute random walks…
Multi-Agent Path Finding (MAPF) is the problem of finding a set of collision-free paths for multiple agents in a shared environment while minimizing the sum of travel time. Since solving the MAPF problem optimally is NP-hard, anytime…
We propose a novel Parallel Monte Carlo tree search with Batched Simulations (PMBS) algorithm for accelerating long-horizon, episodic robotic planning tasks. Monte Carlo tree search (MCTS) is an effective heuristic search algorithm for…
Deep learning models trained on large data sets have been widely successful in both vision and language domains. As state-of-the-art deep learning architectures have continued to grow in parameter count so have the compute budgets and times…
In practice, objective functions of real-time control systems can have multiple local minimums or can dramatically change over the function space, making them hard to optimize. To efficiently optimize such systems, in this paper, we develop…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
This paper presents a method for the approximation of harmonic potentials that combines downward continuation of globally available data on a sphere $\Omega_R$ of radius $R$ (e.g., a satellite's orbit) with locally available data on a…