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Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…

Computational Physics · Physics 2026-03-24 Haoting Zhang , Qiuhan Jia , Zhennan Zhang , Yijie Zhu , Zhongwei Zhang , Junjie Wang , Jiuyang Shi , Zheyong Fan , Jian Sun

In this paper, we present CT-AGD (Curvature-Tuned Accelerated Gradient Descent), an optimization method for non-convex optimization problems in deep learning training tasks. CT-AGD is a general boosting procedure that accelerates…

Machine Learning · Computer Science 2026-05-18 Manuel Graca , L. Miguel Silveira , Arlindo Oliveira , Frank Liu

Generative recommendation (GR) has gained increasing attention for its promising performance compared to traditional models. A key factor contributing to the success of GR is the semantic ID (SID), which converts continuous semantic…

Information Retrieval · Computer Science 2025-07-31 Clark Mingxuan Ju , Liam Collins , Leonardo Neves , Bhuvesh Kumar , Louis Yufeng Wang , Tong Zhao , Neil Shah

In the acceleration of deep neural network training, the GPU has become the mainstream platform. GPUs face substantial challenges on GNNs, such as workload imbalance and memory access irregularities, leading to underutilized hardware.…

Machine Learning · Computer Science 2024-03-20 Hongwu Peng , Xi Xie , Kaustubh Shivdikar , MD Amit Hasan , Jiahui Zhao , Shaoyi Huang , Omer Khan , David Kaeli , Caiwen Ding

We present an efficient, robust and fully GPU-accelerated aggregation-based algebraic multigrid preconditioning technique for the solution of large sparse linear systems. These linear systems arise from the discretization of elliptic PDEs.…

Numerical Analysis · Mathematics 2014-03-10 Rajesh Gandham , Ken Esler , Yongpeng Zhang

The library PRAND for pseudorandom number generation for modern CPUs and GPUs is presented. It contains both single-threaded and multi-threaded realizations of a number of modern and most reliable generators recently proposed and studied in…

Computational Physics · Physics 2014-02-18 L. Yu. Barash , L. N. Shchur

We address the problem of data scarcity in harmful text classification for guardrailing applications and introduce GRAID (Geometric and Reflective AI-Driven Data Augmentation), a novel pipeline that leverages Large Language Models (LLMs)…

Computation and Language · Computer Science 2025-08-26 Melissa Kazemi Rad , Alberto Purpura , Himanshu Kumar , Emily Chen , Mohammad Shahed Sorower

This work presents a GPU-accelerated solver for the unit commitment (UC) problem in large-scale power grids. The solver uses the Primal-Dual Hybrid Gradient (PDHG) algorithm to efficiently solve the relaxed linear subproblem, achieving…

Optimization and Control · Mathematics 2025-12-09 Hussein Sharadga , Javad Mohammadi

Efficient motion planning remains a key challenge in industrial robotics, especially for multi-axis systems operating in complex environments. This paper addresses that challenge by integrating GPU-accelerated motion planning through…

Robotics · Computer Science 2025-08-12 Luai Abuelsamen , Harsh Rana , Ho-Wei Lu , Wenhan Tang , Swati Priyadarshini , Gabriel Gomes

Gradient regularization (GR) is a method that penalizes the gradient norm of the training loss during training. While some studies have reported that GR can improve generalization performance, little attention has been paid to it from the…

Machine Learning · Computer Science 2023-02-06 Ryo Karakida , Tomoumi Takase , Tomohiro Hayase , Kazuki Osawa

We present Graphite, a GPU-accelerated nonlinear least squares graph optimization framework. It provides a CUDA C++ interface to enable the sharing of code between a real-time application, such as a SLAM system, and its optimization tasks.…

Robotics · Computer Science 2026-03-17 Shishir Gopinath , Karthik Dantu , Steven Y. Ko

Among various distance functions for graphs, graph and subgraph edit distances (GED and SED respectively) are two of the most popular and expressive measures. Unfortunately, exact computations for both are NP-hard. To overcome this…

Machine Learning · Computer Science 2023-04-25 Rishabh Ranjan , Siddharth Grover , Sourav Medya , Venkatesan Chakaravarthy , Yogish Sabharwal , Sayan Ranu

Dynamic parallelism on GPUs allows GPU threads to dynamically launch other GPU threads. It is useful in applications with nested parallelism, particularly where the amount of nested parallelism is irregular and cannot be predicted…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-01-11 Mhd Ghaith Olabi , Juan Gómez Luna , Onur Mutlu , Wen-mei Hwu , Izzat El Hajj

Most Deep Reinforcement Learning (Deep RL) algorithms require a prohibitively large number of training samples for learning complex tasks. Many recent works on speeding up Deep RL have focused on distributed training and simulation. While…

Robotics · Computer Science 2018-10-25 Jacky Liang , Viktor Makoviychuk , Ankur Handa , Nuttapong Chentanez , Miles Macklin , Dieter Fox

Thanks to automated cryo-EM and GPU-accelerated processing, single-particle cryo-EM has become a rapid structure determination method that permits capture of dynamical structures of molecules in solution, which has been recently…

Quantitative Methods · Quantitative Biology 2025-09-30 Szu-Chi Chung , Cheng-Yu Hung , Huei-Lun Siao , Hung-Yi Wu , Wei-Hau Chang , I-Ping Tu

Grid space partitioning is a technique to speed up queries to graphics databases. We present a parallel grid construction algorithm which can efficiently construct a structured grid on GPU hardware. Our approach is substantially faster than…

Graphics · Computer Science 2024-03-19 Vasco Costa , João M. Pereira , Joaquim Jorge

We introduce FastGraph, a novel GPU-optimized k-nearest neighbor algorithm specifically designed to accelerate graph construction in low-dimensional spaces (2-10 dimensions), critical for high-performance graph neural networks. Our method…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-14 Aarush Agarwal , Raymond He , Jan Kieseler , Matteo Cremonesi , Shah Rukh Qasim

To execute scientific computing programs such as deep learning at high speed, GPU acceleration is a powerful option. With the recent advancements in web technologies, interfaces like WebGL and WebGPU, which utilize GPUs on the client side…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-03-04 Masatoshi Hidaka , Tatsuya Harada

With high computation power and memory bandwidth, graphics processing units (GPUs) lend themselves to accelerate data-intensive analytics, especially when such applications fit the single instruction multiple data (SIMD) model. However,…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-12-12 Hang Liu , H. Howie Huang

Gradient Descent (GD) is a ubiquitous algorithm for finding the optimal solution to an optimization problem. For reduced computational complexity, the optimal solution $\mathrm{x^*}$ of the optimization problem must be attained in a minimum…

Optimization and Control · Mathematics 2023-06-01 Revati Gunjal , Sushama Wagh , Syed Shadab Nayyer , Alex Stankovic , Navdeep M. Singh