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Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

Materials Science · Physics 2025-10-01 Jaekyun Hwang , Taehun Lee , Yonghyuk Lee , Su-Hyun Yoo

In the exascale computing era, optimizing MPI collective performance in high-performance computing (HPC) applications is critical. Current algorithms face performance degradation due to system call overhead, page faults, or data-copy…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-19 Jiajun Huang , Kaiming Ouyang , Yujia Zhai , Jinyang Liu , Min Si , Ken Raffenetti , Hui Zhou , Atsushi Hori , Zizhong Chen , Yanfei Guo , Rajeev Thakur

With the ever-increasing computing power of supercomputers and the growing scale of scientific applications, the efficiency of MPI collective communication turns out to be a critical bottleneck in large-scale distributed and parallel…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-02-27 Jiajun Huang , Sheng Di , Xiaodong Yu , Yujia Zhai , Zhaorui Zhang , Jinyang Liu , Xiaoyi Lu , Ken Raffenetti , Hui Zhou , Kai Zhao , Khalid Alharthi , Zizhong Chen , Franck Cappello , Yanfei Guo , Rajeev Thakur

Scalable multi-robot transition is essential for ubiquitous adoption of robots. As a step towards it, a computationally efficient decentralized algorithm for continuous-time trajectory optimization in multi-robot scenarios based upon model…

The Message-Passing Interface (MPI) and C++ form the backbone of high-performance computing, but MPI only provides C and Fortran bindings. While this offers great language interoperability, high-level programming languages like C++ make…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-11-13 Tim Niklas Uhl , Matthias Schimek , Lukas Hübner , Demian Hespe , Florian Kurpicz , Christoph Stelz , Peter Sanders

The advent of multi-/many-core processors in clusters advocates hybrid parallel programming, which combines Message Passing Interface (MPI) for inter-node parallelism with a shared memory model for on-node parallelism. Compared to the…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-15 Huan Zhou , Jose Gracia , Ralf Schneider

We develop a method for improving the parallel scalability of the recently developed parallel selected inversion algorithm [Jacquelin, Lin and Yang 2014], named PSelInv, on massively parallel distributed memory machines. In the PSelInv…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-04-21 Mathias Jacquelin , Lin Lin , Nathan Wichmann , Chao Yang

Reconfigurable networks are a novel communication paradigm in which the pattern of connectivity between hosts varies rapidly over time. Prior theoretical work explored the inherent tradeoffs between throughput (or, hop-count) and latency,…

Data Structures and Algorithms · Computer Science 2025-11-12 Shaleen Baral , Robert Kleinberg , Sylvan Martin , Henry Rogers , Tegan Wilson , Ruogu Zhang

Making large language models (LLMs) more efficient in memory, latency, and serving cost is crucial for edge deployment, interactive applications, and sustainable inference at scale. Pruning is a promising technique, but existing pruning…

Computation and Language · Computer Science 2025-10-13 Eugene Kwek , Wenpeng Yin

We show that MLP layers in transformer language models perform binary routing of continuous signals: the decision of whether a token needs nonlinear processing is well-captured by binary neuron activations, even though the signals being…

Machine Learning · Computer Science 2026-03-12 Peter Balogh

In this paper, we develop a systematic method for constructing a generalized discrete-time control Lyapunov function for the flexible-step Model Predictive Control (MPC) scheme, recently introduced in [2], when restricted to the class of…

Optimization and Control · Mathematics 2025-05-20 Annika Fürnsinn , Christian Ebenbauer , Bahman Gharesifard

Pixel antenna is a promising technology to enhance the wireless communication data rate by adaptively reconfiguring each antenna's radiation pattern via a so-called antenna coding technique which controls the states of switches connected to…

Information Theory · Computer Science 2025-11-18 Shenrui Lin , Shuowen Zhang

Growing heterogeneity and configurability in HPC architectures has made auto-tuning applications and runtime parameters on these systems very complex. Users are presented with a multitude of options to configure parameters. In addition to…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-28 Akash Dutta , Jordi Alcaraz , Ali TehraniJamsaz , Eduardo Cesar , Anna Sikora , Ali Jannesari

Transparently checkpointing MPI for fault tolerance and load balancing is a long-standing problem in HPC. The problem has been complicated by the need to provide checkpoint-restart services for all combinations of an MPI implementation over…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-04-30 Rohan Garg , Gregory Price , Gene Cooperman

The rapid growth in the number and variety of connected devices requires 5G wireless systems to cope with a very heterogeneous traffic mix. As a consequence, the use of a fixed TTI during transmission is not necessarily the most efficacious…

Information Theory · Computer Science 2017-05-08 Emmanouil Fountoulakis , Nikolaos Pappas , Qi Liao , Vinay Suryaprakash , Di Yuan

Parameter-Efficient Fine-Tuning (PEFT) is essential for adapting Large Language Models (LLMs). In practice, LLMs are often required to handle a diverse set of tasks from multiple domains, a scenario naturally addressed by multi-task…

Computation and Language · Computer Science 2025-08-08 Jinda Liu , Bo Cheng , Yi Chang , Yuan Wu

Modern distributed ML suffers from a fundamental gap between the theoretical and realized performance of collective communication algorithms due to congestion and hop-count induced dilation in practical GPU clusters. We present PCCL, a…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-09-22 Abhishek Vijaya Kumar , Arjun Devraj , Rachee Singh

High-Performance Computing (HPC) clusters are made up of a variety of node types (usually compute, I/O, service, and GPGPU nodes) and applications don't use nodes of a different type the same way. Resulting communication patterns reflect…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-11-23 John Gliksberg , Jean-Noel Quintin , Pedro Javier Garcia

PiNNAcLe is an implementation of our adaptive learn-on-the-fly algorithm for running machine-learning potential (MLP)-based molecular dynamics (MD) simulations -- an emerging approach to simulate the large-scale and long-time dynamics of…

Statistical Mechanics · Physics 2024-09-16 Yunqi Shao , Chao Zhang

The bulk synchronous parallel (BSP) model struggles with irregular workloads due to rigid global communication. While fine-grained asynchronous BSP (FA-BSP) improves overlap, existing implementations typically rely on a limiting…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-26 Minyu Cheng , Jiakun Yan , Marc Snir
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