21 papers · ranked by Valyu relevance
Authors not listed
Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable reference datasets, accurate MLFF architectures, and efficient active learning strategies to enable robust modeling of complex molecular and…
Michael T. Goodrich, Vinesh Sridhar
Embedded systems and Internet of Things (IoT) applications motivate in-place parallel algorithms, which avoid allocating additional shared memory past the input. Work by Gu, Obeya, and Shun [APOCS '21] defines a family of PIP (parallel in-place) models and parallel algorithms that eschew auxiliary memory at high…
Mohammed Alaa Ala’anzy, Nurdaulet Tolendi, Baizhan Baubek, Abdulmohsen Algarni + 1 more
Sorting can be approached in two main ways: sequentially and in parallel. In sequential sorting, data is processed in a single-threaded manner, which can be slow for large datasets. However, parallel sorting divides the task across multiple processing units, enabling faster results by processing data simultaneously.…
Weitian Chen, Shixuan Sun, Cheng Chen, Yongmin Hu + 2 more
Subgraph matching is a core operation in graph analytics, supporting a broad spectrum of applications from social network analysis to bioinformatics. Recent GPU-based approaches accelerate subgraph matching by leveraging parallelism but rely on a coarse-grained execution model that suffers from scalability and…
Zhixin Ou, Peng Liang, Jianchen Han, Baihui Liu + 1 more
Dynamic sequences with varying lengths have been widely used in the training of Transformer-based large language models (LLMs). However, current training frameworks adopt a pre-defined static parallel strategy for these sequences, causing neither communication-parallelization cancellation on short sequences nor…
Amir Hossein Salehi Shayegan
In this work, we present a solution to the critical limitation of qubit capacity in near-term quantum hardware by giving a hybrid framework that integrates the spectral element method (SEM) with distributed quantum computing. Using domain decomposition techniques, the additive and multiplicative Schwarz methods, the…
Shujun Peng, Xinhan Lin, Yu Zhang, Yuheng Xiao + 1 more
Parallel scan is a fundamental primitive widely used in a broad range of workloads, including parallel sorting, graph algorithms, and sampling in large language model inference. Although GPU-optimized parallel scan algorithms have been extensively studied, their reliance on vector units makes them inefficient on modern…
Accorsi, Luca, Laganà, Demetrio + 6 more
We propose a parallel shared-memory schema to cooperatively optimize the solution of a Capacitated Vehicle Routing Problem instance with minimal synchronization effort and without the need for an explicit decomposition. To this end, we design FILO2 x as a single-trajectory parallel adaptation of the FILO2 algorithm…
Nhan Ly-Trong, Samuel Martin, Nick Goldman, Nicola De Maio + 1 more
Phylogenetic analysis is essential to genomic epidemiology, for example in tracing the origin and evolution of SARS-CoV-2 variants during the COVID-19 pandemic. We previously introduced CMAPLE, a single-threaded implementation of the MAPLE algorithm designed for large-scale epidemiological genomic datasets. CMAPLE can…
Sumesh Kumar, Joseph Zambreno, Ashfaq Khokhar, Shoaib Akram + 1 more
Improving the speed and efficiency of database search algorithms that deduce peptides from mass spectrometry (MS) data has been an active area of research for more than three decades. The significance of the need for faster database search methods has rapidly increased due to the growing interest in studying non-model…
Max Ward, Mary Richardson, Haining Lin, Michael Stamm + 7 more
mRNA medicines hold great promise, but designing sequences with high translation efficiency, robust in-solution stability, and manufacturability remains a major challenge due to the vast combinatorial space of synonymous coding sequences. Computational approaches such as mRNA folding algorithms have emerged as powerful…
Mohammad Abdur Rob, Md. Zakir Hossen, Md. Kamal Hossen, Md. Mithun Ali + 2 more
Sorting algorithms play a crucial role in computing, but most are designed with rigid structure that are only efficient under certain conditions. Although some sorting algorithms perform well in some circumstances, they do not perform well on some resistant platforms. This study introduces Wall-L Merge Sort, which…
Rick Beeloo, Ragnar Groot Koerkamp
Searching short DNA patterns such as barcodes, primers, or CRISPR spacers within sequencing reads or genomes is a fundamental task in bioinformatics. These problems are instances of multiple approximate string matching (MASM) [1], which requires locating all occurrences with up to k errors of multiple patterns of…
Teh Noranis Mohd Aris, Ningning Chen, Norwati Mustapha, Maslina Zolkepli + 1 more
To address the inefficiencies in sample utilization and policy instability in asynchronous distributed reinforcement learning, we propose TPDEB-a dual experience replay framework that integrates prioritized sampling and temporal diversity. While recent distributed RL systems have scaled well, they often suffer from…
Marco Ronzani, Cristina Silvano
Hypergraph partitioning is a pervasive NP-hard problem, and accelerating its computation on GPU can both slice time-to-solution and raise quality of results. In this work, we implement a multi-level hypergraph partitioning algorithm on GPU targeting a specific set of problem constraints: bounded per-partition size and…
Bahman Arasteh, Seyed Salar Sefati, Huseyin Kusetogullari, Farzad Kiani + 3 more
Efficient task scheduling remains a key challenge in High-Performance Computing and Internet of Things (IoT) systems, where the sequential execution of nested loops often limits parallelism. This paper proposes a hybrid approach that dynamically parallelizes nested loops in heterogeneous IoT environments. The suggested…
Jose L Figueroa, Richard Allen White
We now exist in the era of massive datasets from genomics, large language models, and all the known knowledge of humanity right at our fingertips. Much of this data is becoming more accessible; however, processing such data remains an ongoing issue across systems including high performance computing (HPC)…
Authors not listed
Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…
Authors not listed
Generating novel, drug-like molecules with realistic synthetic pathways is an essential goal in computer-aided drug discovery, yet generative models often lack synthesis awareness, resulting in compounds that are difficult or impossible to produce. To overcome this limitation, models must optimize not only molecular…
Authors not listed
Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…
Authors not listed
Current methods for predicting molecular porous materials typically exploit prior knowledge of similar systems, which biases the final outcome to a limited exploration space. To design novel structures and materials, the community must be able to evaluate and model all candidates without any bias. In this paper, we…