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Normalizing flows are a powerful technique for obtaining reparameterizable samples from complex multimodal distributions. Unfortunately current approaches fall short when the underlying space has a non trivial topology, and are only…

Machine Learning · Statistics 2020-06-12 Luca Falorsi , Patrick Forré

In this paper, we propose a new neural architecture search (NAS) problem of Symmetric Positive Definite (SPD) manifold networks, aiming to automate the design of SPD neural architectures. To address this problem, we first introduce a…

Machine Learning · Computer Science 2021-06-15 Rhea Sanjay Sukthanker , Zhiwu Huang , Suryansh Kumar , Erik Goron Endsjo , Yan Wu , Luc Van Gool

Deep neural networks implement a sequence of layer-by-layer operations that are each relatively easy to understand, but the resulting overall computation is generally difficult to understand. We consider a simple hypothesis for interpreting…

Machine Learning · Computer Science 2022-11-29 Richard D. Lange , Devin Kwok , Jordan Matelsky , Xinyue Wang , David S. Rolnick , Konrad P. Kording

Neural implicit representations are widely used for 3D shape modeling due to their smoothness and compactness, but traditional MLP-based methods struggle with sharp features, such as edges and corners in CAD models, and require long…

Graphics · Computer Science 2025-03-18 Guying Lin , Lei Yang , Congyi Zhang , Hao Pan , Yuhan Ping , Guodong Wei , Taku Komura , John Keyser , Wenping Wang

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Machine Learning · Computer Science 2022-03-03 Tuan Le , Frank Noé , Djork-Arné Clevert

Despite much research, Graph Neural Networks (GNNs) still do not display the favorable scaling properties of other deep neural networks such as Convolutional Neural Networks and Transformers. Previous work has identified issues such as…

Machine Learning · Computer Science 2023-12-19 Ameen Ali , Hakan Cevikalp , Lior Wolf

Recent studies have shown that aggregating convolutional features of a pre-trained Convolutional Neural Network (CNN) can obtain impressive performance for a variety of visual tasks. The symmetric Positive Definite (SPD) matrix becomes a…

Computer Vision and Pattern Recognition · Computer Science 2017-11-21 Zhi Gao , Yuwei Wu , Xingyuan Bu , Yunde Jia

Graph Neural Networks (GNNs) have significant advantages in handling non-Euclidean data and have been widely applied across various areas, thus receiving increasing attention in recent years. The framework of GNN models mainly includes the…

Machine Learning · Computer Science 2025-02-05 Shengda Zhuo , Jiwang Fang , Hongguang Lin , Yin Tang , Min Chen , Changdong Wang , Shuqiang Huang

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Biomolecules · Quantitative Biology 2025-06-26 Junjie Xu , Jiahao Zhang , Mangal Prakash , Xiang Zhang , Suhang Wang

In this work, we introduce a novel approach based on algebraic topology to enhance graph convolution and attention modules by incorporating local topological properties of the data. To do so, we consider the framework of sheaf neural…

Machine Learning · Computer Science 2023-11-20 Gabriele Cesa , Arash Behboodi

This work develops the global equations of neural networks through stacked piecewise manifolds, fixed-point theory, and boundary-conditioned iteration. Once fixed coordinates and operators are removed, a neural network appears as a…

Machine Learning · Computer Science 2025-12-09 Max Y. Ma , Gen-Hua Shi

Graph Neural Networks (GNNs) address two key challenges in applying deep learning to graph-structured data: they handle varying size input graphs and ensure invariance under graph isomorphism. While GNNs have demonstrated broad…

Artificial Intelligence · Computer Science 2026-02-20 Bernardo Cuenca Grau , Eva Feng , Przemysław Andrzej Wałęga

We study data-driven representations for three-dimensional triangle meshes, which are one of the prevalent objects used to represent 3D geometry. Recent works have developed models that exploit the intrinsic geometry of manifolds and…

Machine Learning · Statistics 2018-06-19 Ilya Kostrikov , Zhongshi Jiang , Daniele Panozzo , Denis Zorin , Joan Bruna

Deep neural networks (DNNs) on Riemannian manifolds have garnered increasing interest in various applied areas. For instance, DNNs on spherical and hyperbolic manifolds have been designed to solve a wide range of computer vision and nature…

Machine Learning · Statistics 2026-01-06 Xuan Son Nguyen , Shuo Yang , Aymeric Histace

Recent methods in geometric deep learning have introduced various neural networks to operate over data that lie on Riemannian manifolds. Such networks are often necessary to learn well over graphs with a hierarchical structure or to learn…

Machine Learning · Statistics 2023-10-17 Isay Katsman , Eric Ming Chen , Sidhanth Holalkere , Anna Asch , Aaron Lou , Ser-Nam Lim , Christopher De Sa

Geometric trees are characterized by their tree-structured layout and spatially constrained nodes and edges, which significantly impacts their topological attributes. This inherent hierarchical structure plays a crucial role in domains such…

Machine Learning · Computer Science 2024-08-19 Zheng Zhang , Allen Zhang , Ruth Nelson , Giorgio Ascoli , Liang Zhao

We consider the ability of deep neural networks to represent data that lies near a low-dimensional manifold in a high-dimensional space. We show that deep networks can efficiently extract the intrinsic, low-dimensional coordinates of such…

Neural and Evolutionary Computing · Computer Science 2016-02-16 Ronen Basri , David Jacobs

The rapid expansion of Internet of Things (IoT) ecosystems has led to increasingly complex and heterogeneous network topologies. Traditional network monitoring and visualization tools rely on aggregated metrics or static representations,…

We propose a new method for embedding graphs while preserving directed edge information. Learning such continuous-space vector representations (or embeddings) of nodes in a graph is an important first step for using network information…

Machine Learning · Computer Science 2017-09-15 Sami Abu-El-Haija , Bryan Perozzi , Rami Al-Rfou

By folding into particular 3D structures, proteins play a key role in living beings. To learn meaningful representation from a protein structure for downstream tasks, not only the global backbone topology but the local fine-grained…

Biomolecules · Quantitative Biology 2025-02-05 Jiahan Li , Shitong Luo , Congyue Deng , Chaoran Cheng , Jiaqi Guan , Leonidas Guibas , Jian Peng , Jianzhu Ma
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