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Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

Machine Learning · Computer Science 2025-05-29 Yosuke Oyama , Yusuke Majima , Eiji Ohta , Yasufumi Sakai

The proliferation of extensive neural network architectures, particularly deep learning models, presents a challenge in terms of resource-intensive training. GPU memory constraints have become a notable bottleneck in training such sizable…

Machine Learning · Computer Science 2025-02-07 Cevat Volkan Karadağ , Nezih Topaloğlu

Supercomputer FCFS-based scheduling policies result in many transient idle nodes, a phenomenon that is only partially alleviated by backfill scheduling methods that promote small jobs to run before large jobs. Here we describe how to…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-06-24 Zhengchun Liu , Rajkumar Kettimuthu , Michael E. Papka , Ian Foster

It is a challenging task to train large DNN models on sophisticated GPU platforms with diversified interconnect capabilities. Recently, pipelined training has been proposed as an effective approach for improving device utilization. However,…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-03 Shiqing Fan , Yi Rong , Chen Meng , Zongyan Cao , Siyu Wang , Zhen Zheng , Chuan Wu , Guoping Long , Jun Yang , Lixue Xia , Lansong Diao , Xiaoyong Liu , Wei Lin

Pipeline parallelism is a crucial paradigm for large-scale model training. However, imbalances in memory footprint across stages can lead to significant GPU memory wastage, limiting the model sizes that pipeline parallelism can effectively…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-12 Xuan Peng , Xuanhua Shi , Haolin Zhang , Yunfei Zhao , Xuehai Qian

Efficiently training large language models requires parallelizing across hundreds of hardware accelerators and invoking various compute and memory optimizations. When combined, many of these strategies have complex interactions regarding…

Machine Learning · Computer Science 2024-09-25 Johannes Hagemann , Samuel Weinbach , Konstantin Dobler , Maximilian Schall , Gerard de Melo

Deploying deep learning (DL) models across multiple compute devices to train large and complex models continues to grow in importance because of the demand for faster and more frequent training. Data parallelism (DP) is the most widely used…

Machine Learning · Computer Science 2022-11-08 Saptadeep Pal , Eiman Ebrahimi , Arslan Zulfiqar , Yaosheng Fu , Victor Zhang , Szymon Migacz , David Nellans , Puneet Gupta

In deep learning, mini-batch training is commonly used to optimize network parameters. However, the traditional mini-batch method may not learn the under-represented samples and complex patterns in the data, leading to a longer time for…

Computer Vision and Pattern Recognition · Computer Science 2023-04-10 Subin Sahayam , John Zakkam , Umarani Jayaraman

Machine learning is increasingly used to improve decisions within branch-and-bound algorithms for mixed-integer programming. Many existing approaches rely on deep learning, which often requires very large training datasets and substantial…

Machine Learning · Computer Science 2026-04-02 Selin Bayramoğlu , George L Nemhauser , Nikolaos V Sahinidis

Scaling CNN training is necessary to keep up with growing datasets and reduce training time. We also see an emerging need to handle datasets with very large samples, where memory requirements for training are large. Existing training…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-03-18 Nikoli Dryden , Naoya Maruyama , Tom Benson , Tim Moon , Marc Snir , Brian Van Essen

This work introduces a framework to address the computational complexity inherent in Mixed-Integer Programming (MIP) models by harnessing the potential of deep learning. By employing deep learning, we construct problem-specific heuristics…

Optimization and Control · Mathematics 2024-05-13 Niki Triantafyllou , Maria M. Papathanasiou

Deep Neural Networks (DNNs) suffer from a rapid decrease in performance when trained on a sequence of tasks where only data of the most recent task is available. This phenomenon, known as catastrophic forgetting, prevents DNNs from…

Machine Learning · Computer Science 2021-04-22 Felix Wiewel , Bin Yang

Using graph neural networks for large graphs is challenging since there is no clear way of constructing mini-batches. To solve this, previous methods have relied on sampling or graph clustering. While these approaches often lead to good…

Machine Learning · Computer Science 2022-12-20 Johannes Gasteiger , Chendi Qian , Stephan Günnemann

Importance sampling is widely used to improve the efficiency of deep neural network (DNN) training by reducing the variance of gradient estimators. However, efficiently assessing the variance reduction relative to uniform sampling remains…

Machine Learning · Computer Science 2025-11-19 Takuro Kutsuna

Batch normalization (BN) has become a standard technique for training the modern deep networks. However, its effectiveness diminishes when the batch size becomes smaller, since the batch statistics estimation becomes inaccurate. That…

Computer Vision and Pattern Recognition · Computer Science 2020-03-13 Chunjie Luo , Jianfeng Zhan , Lei Wang , Wanling Gao

The rapidly growing parameter volume of deep neural networks (DNNs) hinders the artificial intelligence applications on resource constrained devices, such as mobile and wearable devices. Neural network pruning, as one of the mainstream…

Machine Learning · Computer Science 2019-11-21 Ao Ren , Tao Zhang , Yuhao Wang , Sheng Lin , Peiyan Dong , Yen-kuang Chen , Yuan Xie , Yanzhi Wang

We address the challenge of optimizing meta-parameters (hyperparameters) in machine learning, a key factor for efficient training and high model performance. Rather than relying on expensive meta-parameter search methods, we introduce…

Machine Learning · Computer Science 2025-07-10 Arsalan Sharifnassab , Saber Salehkaleybar , Richard Sutton

New hardware can substantially increase the speed and efficiency of deep neural network training. To guide the development of future hardware architectures, it is pertinent to explore the hardware and machine learning properties of…

Machine Learning · Computer Science 2021-04-13 Atli Kosson , Vitaliy Chiley , Abhinav Venigalla , Joel Hestness , Urs Köster

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…

Addressing catastrophic forgetting is one of the key challenges in continual learning where machine learning systems are trained with sequential or streaming tasks. Despite recent remarkable progress in state-of-the-art deep learning, deep…

Machine Learning · Computer Science 2019-05-22 Xilai Li , Yingbo Zhou , Tianfu Wu , Richard Socher , Caiming Xiong