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Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Materials Science · Physics 2025-01-08 Hongwei Du , Jiamin Wang , Jian Hui , Lanting Zhang , Hong Wang

How can local-search methods such as stochastic gradient descent (SGD) avoid bad local minima in training multi-layer neural networks? Why can they fit random labels even given non-convex and non-smooth architectures? Most existing theory…

Machine Learning · Computer Science 2019-05-28 Zeyuan Allen-Zhu , Yuanzhi Li , Zhao Song

Permutation invariant neural networks are a promising tool for making predictions from sets. However, we show that existing permutation invariant architectures, Deep Sets and Set Transformer, can suffer from vanishing or exploding gradients…

Machine Learning · Computer Science 2022-07-15 Lily H. Zhang , Veronica Tozzo , John M. Higgins , Rajesh Ranganath

Graph representation learning has attracted much attention in supporting high quality candidate search at scale. Despite its effectiveness in learning embedding vectors for objects in the user-item interaction network, the computational…

Information Retrieval · Computer Science 2020-03-05 Qiaoyu Tan , Ninghao Liu , Xing Zhao , Hongxia Yang , Jingren Zhou , Xia Hu

Deep neural networks (DNNs) are widely studied in various applications. A DNN consists of layers of neurons that compute affine combinations, apply nonlinear operations, and produce corresponding activations. The rectified linear unit…

Machine Learning · Computer Science 2024-02-13 Navid Aftabi , Nima Moradi , Fatemeh Mahroo

A DNN architecture referred to as GPRInvNet was proposed to tackle the challenges of mapping the ground-penetrating radar (GPR) B-Scan data to complex permittivity maps of subsurface structures. The GPRInvNet consisted of a trace-to-trace…

Computer Vision and Pattern Recognition · Computer Science 2021-09-28 Bin Liu , Yuxiao Ren , Hanchi Liu , Hui Xu , Zhengfang Wang , Anthony G. Cohn , Peng Jiang

We study the expressive power of deep ReLU neural networks for approximating functions in dilated shift-invariant spaces, which are widely used in signal processing, image processing, communications and so on. Approximation error bounds are…

Machine Learning · Computer Science 2023-12-05 Yunfei Yang , Zhen Li , Yang Wang

We precisely characterize the expressivity of computable Recurrent Graph Neural Networks (recurrent GNNs). We prove that recurrent GNNs with finite-precision parameters, sum aggregation, and ReLU activation, can compute any graph algorithm…

Machine Learning · Computer Science 2026-03-17 Eran Rosenbluth , Martin Grohe

Traditional Convolutional Neural Networks (CNNs) typically use the same activation function (usually ReLU) for all neurons with non-linear mapping operations. For example, the deep convolutional architecture Inception-v4 uses ReLU. To…

Computer Vision and Pattern Recognition · Computer Science 2018-05-31 Luna M. Zhang

The first provably efficient algorithm for learning graph neural networks (GNNs) with one hidden layer for node information convolution is provided in this paper. Two types of GNNs are investigated, depending on whether labels are attached…

Machine Learning · Computer Science 2020-12-08 Qunwei Li , Shaofeng Zou , Wenliang Zhong

Efficient inference of Deep Neural Networks (DNNs) is essential to making AI ubiquitous. Two important algorithmic techniques have shown promise for enabling efficient inference - sparsity and binarization. These techniques translate into…

Computer Vision and Pattern Recognition · Computer Science 2023-12-06 Sachit Kuhar , Alexey Tumanov , Judy Hoffman

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

Machine Learning · Computer Science 2023-08-21 Maciej Besta , Torsten Hoefler

Conventional machine learning algorithms have traditionally been designed under the assumption that input data follows a vector-based format, with an emphasis on vector-centric paradigms. However, as the demand for tasks involving set-based…

Machine Learning · Computer Science 2024-04-01 Masanari Kimura , Ryotaro Shimizu , Yuki Hirakawa , Ryosuke Goto , Yuki Saito

Despite multiple efforts made towards adopting complex-valued deep neural networks (DNNs), it remains an open question whether complex-valued DNNs are generally more effective than real-valued DNNs for monaural speech enhancement. This work…

Sound · Computer Science 2023-01-12 Haibin Wu , Ke Tan , Buye Xu , Anurag Kumar , Daniel Wong

Constraining linear layers in neural networks to respect symmetry transformations from a group $G$ is a common design principle for invariant networks that has found many applications in machine learning. In this paper, we consider a…

Machine Learning · Computer Science 2019-05-06 Haggai Maron , Ethan Fetaya , Nimrod Segol , Yaron Lipman

Graph Neural Networks (GNNs) have been widely used for the representation learning of various structured graph data. While promising, most existing GNNs oversimplified the complexity and diversity of the edges in the graph, and thus…

Machine Learning · Computer Science 2021-10-07 Hao Peng , Ruitong Zhang , Yingtong Dou , Renyu Yang , Jingyi Zhang , Philip S. Yu

Graph neural networks (GNNs) have become a workhorse approach for learning from data defined over irregular domains, typically by implicitly assuming that the data structure is represented by a homophilic graph. However, recent works have…

Machine Learning · Computer Science 2024-09-16 Samuel Rey , Madeline Navarro , Victor M. Tenorio , Santiago Segarra , Antonio G. Marques

Deep Graph Networks (DGNs) currently dominate the research landscape of learning from graphs, due to their efficiency and ability to implement an adaptive message-passing scheme between the nodes. However, DGNs are typically limited in…

Machine Learning · Computer Science 2023-02-09 Alessio Gravina , Davide Bacciu , Claudio Gallicchio

In the last decade, we have witnessed the introduction of several novel deep neural network (DNN) architectures exhibiting ever-increasing performance across diverse tasks. Explaining the upward trend of their performance, however, remains…

Graph-structured data ubiquitously appears in science and engineering. Graph neural networks (GNNs) are designed to exploit the relational inductive bias exhibited in graphs; they have been shown to outperform other forms of neural networks…

Machine Learning · Computer Science 2021-02-03 Veronika Thost , Jie Chen