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We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…

Modern Neural Network (NN) architectures heavily rely on vast numbers of multiply-accumulate arithmetic operations, constituting the predominant computational cost. Therefore, this paper proposes a high-throughput, scalable and energy…

Hardware Architecture · Computer Science 2024-07-09 Xuqi Zhu , Huaizhi Zhang , JunKyu Lee , Jiacheng Zhu , Chandrajit Pal , Sangeet Saha , Klaus D. McDonald-Maier , Xiaojun Zhai

Hybrid memory systems, comprised of emerging non-volatile memory (NVM) and DRAM, have been proposed to address the growing memory demand of applications. Emerging NVM technologies, such as phase-change memories (PCM), memristor, and 3D…

Hardware Architecture · Computer Science 2024-03-19 Fei Wen , Mian Qin , Paul V. Gratz , A. L. Narasimha Reddy

Why do security cameras, sensors, and siri use cloud servers instead of on-board computation? The lack of very-low-power, high-performance chips greatly limits the ability to field untethered edge devices. We present the NV-1, a new…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-10-01 W Hokenmaier , R Jurasek , E Bowen , R Granger , D Odom

Molecular dynamics (MD) simulation is one of the past decade's most important tools for enabling biology scientists and researchers to explore human health and diseases. However, due to the computation complexity of the MD algorithm, it…

Computational Physics · Physics 2016-11-15 Jason Cong , Zhenman Fang , Hassan Kianinejad , Peng Wei

Data-intensive workloads and applications, such as machine learning (ML), are fundamentally limited by traditional computing systems based on the von-Neumann architecture. As data movement operations and energy consumption become key…

Hardware Architecture · Computer Science 2021-12-24 Mehdi Hassanpour , Marc Riera , Antonio González

Edge computing must be capable of executing computationally intensive algorithms, such as Deep Neural Networks (DNNs) while operating within a constrained computational resource budget. Such computations involve Matrix Vector…

Hardware Architecture · Computer Science 2023-10-24 Arani Roy , Kaushik Roy

In-time particle trajectory reconstruction in the Large Hadron Collider is challenging due to the high collision rate and numerous particle hits. Using GNN (Graph Neural Network) on FPGA has enabled superior accuracy with flexible…

Hardware Architecture · Computer Science 2023-06-28 Shi-Yu Huang , Yun-Chen Yang , Yu-Ru Su , Bo-Cheng Lai , Javier Duarte , Scott Hauck , Shih-Chieh Hsu , Jin-Xuan Hu , Mark S. Neubauer

Extended reality (XR) applications are Machine Learning (ML)-intensive, featuring deep neural networks (DNNs) with millions of weights, tightly latency-bound (10-20 ms end-to-end), and power-constrained (low tens of mW average power). While…

The new generation of machine learning processors have evolved from multi-core and parallel architectures that were designed to efficiently implement matrix-vector-multiplications (MVMs). This is because at the fundamental level, neural…

Machine Learning · Computer Science 2020-11-06 Nazreen P. M. , Shantanu Chakrabartty , Chetan Singh Thakur

Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…

Quantum Physics · Physics 2025-04-10 Srushti Patil , Dibyendu Mondal , Rahul Maitra

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…

Computational Physics · Physics 2013-11-20 R. Meyer

Matrix Factorization (MF) has been widely applied in machine learning and data mining. A large number of algorithms have been studied to factorize matrices. Among them, stochastic gradient descent (SGD) is a commonly used method.…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-06-30 Yuanhang Yu , Dong Wen , Ying Zhang , Xiaoyang Wang , Wenjie Zhang , Xuemin Lin

Deployment of modern TinyML tasks on small battery-constrained IoT devices requires high computational energy efficiency. Analog In-Memory Computing (IMC) using non-volatile memory (NVM) promises major efficiency improvements in deep neural…

Hardware Architecture · Computer Science 2022-01-05 Angelo Garofalo , Gianmarco Ottavi , Francesco Conti , Geethan Karunaratne , Irem Boybat , Luca Benini , Davide Rossi

As artificial intelligence (AI) and machine learning (ML) technologies disrupt a wide range of industries, cloud datacenters face ever-increasing demand in inference workloads. However, conventional CPU-based servers cannot handle excessive…

Hardware Architecture · Computer Science 2022-06-08 Jung-Hoon Kim , Sungyeob Yoo , Seungjae Moon , Joo-Young Kim

Heterogeneous MPSoCs comprise diverse processing units of varying compute capabilities. To date, the mapping strategies of neural networks (NNs) onto such systems are yet to exploit the full potential of processing parallelism, made…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-02-28 Halima Bouzidi , Mohanad Odema , Hamza Ouarnoughi , Smail Niar , Mohammad Abdullah Al Faruque

Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…

Statistical Mechanics · Physics 2015-03-17 H. Watanabe , M. Suzuki , N. Ito

Low-Latency and Low-Power Edge AI is essential for Virtual Reality and Augmented Reality applications. Recent advances show that hybrid models, combining convolution layers (CNN) and transformers (ViT), often achieve superior…

Parameterizable machine learning (ML) accelerators are the product of recent breakthroughs in ML. To fully enable their design space exploration (DSE), we propose a physical-design-driven, learning-based prediction framework for…

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