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Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

机器学习 · 计算机科学 2023-08-29 Xiang Fu , Tian Xie , Nathan J. Rebello , Bradley D. Olsen , Tommi Jaakkola

Mesh-based graph neural networks (GNNs) have become effective surrogates for PDE simulations, yet their deep message passing incurs high cost and over-smoothing on large, long-range meshes; hierarchical GNNs shorten propagation paths but…

机器学习 · 计算机科学 2025-09-16 Bo Lei , Victor M. Castillo , Yeping Hu

Matching, a task to optimally assign limited resources under constraints, is a fundamental technology for society. The task potentially has various objectives, conditions, and constraints; however, the efficient neural network architecture…

机器学习 · 计算机科学 2023-10-20 Shusaku Sone , Jiaxin Ma , Atsushi Hashimoto , Naoya Chiba , Yoshitaka Ushiku

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

机器学习 · 计算机科学 2022-10-14 Jiaqi Han , Wenbing Huang , Hengbo Ma , Jiachen Li , Joshua B. Tenenbaum , Chuang Gan

Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…

机器学习 · 计算机科学 2020-10-08 Hanqing Zeng , Hongkuan Zhou , Ajitesh Srivastava , Rajgopal Kannan , Viktor Prasanna

Training deep neural networks (DNNs) on edge devices has attracted increasing attention due to its potential to address challenges related to domain adaptation and privacy preservation. However, DNNs typically rely on large datasets for…

机器学习 · 计算机科学 2025-08-05 Boran Zhao , Haiduo Huang , Qiwei Dang , Wenzhe Zhao , Tian Xia , Pengju Ren

Physical systems with complex unsteady dynamics, such as fluid flows, are often poorly represented by a single mean solution. For many practical applications, it is crucial to access the full distribution of possible states, from which…

计算物理 · 物理学 2025-04-07 Mario Lino , Tobias Pfaff , Nils Thuerey

Mesh-based learning is one of the popular approaches nowadays to learn shapes. The most established backbone in this field is MeshCNN. In this paper, we propose infusing MeshCNN with geometric reasoning to achieve higher quality learning.…

图形学 · 计算机科学 2021-05-28 Amir Barda , Yotam Erel , Amit H. Bermano

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

机器学习 · 计算机科学 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

We address the problem of accelerating thin-shell deformable object simulations by dimension reduction. We present a new algorithm to embed a high-dimensional configuration space of deformable objects in a low-dimensional feature space,…

图形学 · 计算机科学 2020-03-02 Qingyang Tan , Zherong Pan , Lin Gao , Dinesh Manocha

There has been tremendous success in the field of graph neural networks (GNNs) as a result of the development of the message-passing (MP) layer, which updates the representation of a node by combining it with its neighbors to address…

机器学习 · 计算机科学 2022-02-11 Hyeokjin Kwon , Jong-Min Lee

Accurate physics simulation is essential for robotic learning and control, yet analytical simulators often fail to capture complex contact dynamics, while learning-based simulators typically require large amounts of costly real-world data.…

机器人学 · 计算机科学 2026-05-26 Zhenhao Huang , Siyuan Luo , Bingyang Zhou , Ziqiu Zeng , Jason Pho , Fan Shi

Graph neural networks (GNNs) have extended the success of deep neural networks (DNNs) to non-Euclidean graph data, achieving ground-breaking performance on various tasks such as node classification and graph property prediction.…

机器学习 · 计算机科学 2021-12-17 Tianfeng Liu , Yangrui Chen , Dan Li , Chuan Wu , Yibo Zhu , Jun He , Yanghua Peng , Hongzheng Chen , Hongzhi Chen , Chuanxiong Guo

In massive multi-input multi-output (MIMO) systems, the main bottlenecks of location- and orientation-assisted beam alignment using deep neural networks (DNNs) are large training overhead and significant performance degradation. This paper…

信号处理 · 电气工程与系统科学 2026-01-21 Yuzhu Lei , Qiqi Xiao , Yinghui He , Guanding Yu

The ability to compute similarity scores between graphs based on metrics such as Graph Edit Distance (GED) is important in many real-world applications. Computing exact GED values is typically an NP-hard problem and traditional algorithms…

机器学习 · 计算机科学 2022-08-18 Haoyan Xu , Runjian Chen , Yueyang Wang , Ziheng Duan , Jie Feng

Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…

机器学习 · 计算机科学 2022-01-31 Ce Yang , Weihao Gao , Di Wu , Chong Wang

Recent 3D-based manipulation methods either directly predict the grasp pose using 3D neural networks, or solve the grasp pose using similar objects retrieved from shape databases. However, the former faces generalizability challenges when…

机器人学 · 计算机科学 2023-10-03 Luobin Wang , Runlin Guo , Quan Vuong , Yuzhe Qin , Hao Su , Henrik Christensen

Active learning methods for neural networks are usually based on greedy criteria which ultimately give a single new design point for the evaluation. Such an approach requires either some heuristics to sample a batch of design points at one…

机器学习 · 计算机科学 2020-01-28 Evgenii Tsymbalov , Sergei Makarychev , Alexander Shapeev , Maxim Panov

Graph neural networks (GNNs) naturally align with sparse operators and unstructured discretizations, making them a promising paradigm for physics-informed machine learning in computational mechanics. Motivated by discrete physics losses and…

机器学习 · 计算机科学 2026-02-10 Jianchuan Yang , Xi Chen , Jidong Zhao

Graph Neural Networks (GNNs) have shown success in many real-world applications that involve graph-structured data. Most of the existing single-node GNN training systems are capable of training medium-scale graphs with tens of millions of…

分布式、并行与集群计算 · 计算机科学 2023-03-02 Yi-Chien Lin , Viktor Prasanna