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Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…

3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific…

Machine Learning · Computer Science 2025-05-06 Jingxiang Qu , Wenhan Gao , Jiaxing Zhang , Xufeng Liu , Hua Wei , Haibin Ling , Yi Liu

This paper studies 3D dense shape correspondence, a key shape analysis application in computer vision and graphics. We introduce a novel hybrid geometric deep learning-based model that learns geometrically meaningful and…

Computer Vision and Pattern Recognition · Computer Science 2022-11-14 Mohammad Farazi , Wenhui Zhu , Zhangsihao Yang , Yalin Wang

While numerous approaches have been developed to embed graphs into either Euclidean or hyperbolic spaces, they do not fully utilize the information available in graphs, or lack the flexibility to model intrinsic complex graph geometry. To…

Machine Learning · Computer Science 2020-10-26 Shichao Zhu , Shirui Pan , Chuan Zhou , Jia Wu , Yanan Cao , Bin Wang

Modern deep learning developments create new opportunities for 3D mapping technology, scene reconstruction pipelines, and virtual reality development. Despite advances in 3D deep learning technology, direct training of deep learning models…

Computer Vision and Pattern Recognition · Computer Science 2025-09-03 Xueyang Kang

3D shape models are naturally parameterized using vertices and faces, \ie, composed of polygons forming a surface. However, current 3D learning paradigms for predictive and generative tasks using convolutional neural networks focus on a…

Computer Vision and Pattern Recognition · Computer Science 2017-03-14 Ayan Sinha , Asim Unmesh , Qixing Huang , Karthik Ramani

3D geometry is a very informative cue when interacting with and navigating an environment. This writing proposes a new approach to 3D reconstruction and scene understanding, which implicitly learns 3D geometry from depth maps pairing a deep…

Computer Vision and Pattern Recognition · Computer Science 2018-08-22 Dario Rethage , Federico Tombari , Felix Achilles , Nassir Navab

In this paper, we propose a new type of graph, denoted as "embedded-graph", and its theory, which employs a distributed representation to describe the relations on the graph edges. Embedded-graphs can express linguistic and complicated…

Discrete Mathematics · Computer Science 2017-09-15 Atsushi Yokoyama

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Machine Learning · Statistics 2016-08-26 Steven Kearnes , Kevin McCloskey , Marc Berndl , Vijay Pande , Patrick Riley

Euclidean deep learning is often inadequate for addressing real-world signals where the representation space is irregular and curved with complex topologies. Interpreting the geometric properties of such feature spaces has become paramount…

Computer Vision and Pattern Recognition · Computer Science 2024-09-12 Ramzan Basheer , Deepak Mishra

Recently, 3D face reconstruction and face alignment tasks are gradually combined into one task: 3D dense face alignment. Its goal is to reconstruct the 3D geometric structure of face with pose information. In this paper, we propose a graph…

Computer Vision and Pattern Recognition · Computer Science 2019-04-12 Huawei Wei , Shuang Liang , Yichen Wei

We show dense voxel embeddings learned via deep metric learning can be employed to produce a highly accurate segmentation of neurons from 3D electron microscopy images. A "metric graph" on a set of edges between voxels is constructed from…

Computer Vision and Pattern Recognition · Computer Science 2021-08-09 Kisuk Lee , Ran Lu , Kyle Luther , H. Sebastian Seung

Graph-structured data arise in many scenarios. A fundamental problem is to quantify the similarities of graphs for tasks such as classification. R-convolution graph kernels are positive-semidefinite functions that decompose graphs into…

Machine Learning · Computer Science 2022-01-25 Wei Ye , Omid Askarisichani , Alex Jones , Ambuj Singh

Deep Neural Networks have shown tremendous success in the area of object recognition, image classification and natural language processing. However, designing optimal Neural Network architectures that can learn and output arbitrary graphs…

Machine Learning · Computer Science 2019-07-02 Mital Kinderkhedia

Recent 2D-to-3D human pose estimation works tend to utilize the graph structure formed by the topology of the human skeleton. However, we argue that this skeletal topology is too sparse to reflect the body structure and suffer from serious…

Computer Vision and Pattern Recognition · Computer Science 2023-04-05 Han Li , Bowen Shi , Wenrui Dai , Yabo Chen , Botao Wang , Yu Sun , Min Guo , Chenlin Li , Junni Zou , Hongkai Xiong

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…

Biomolecules · Quantitative Biology 2022-03-10 Ali Raza , E. Adrian Henle , Xiaoli Fern

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Social and Information Networks · Computer Science 2020-08-03 Xing Li , Wei Wei , Xiangnan Feng , Xue Liu , Zhiming Zheng

Geodesics are essential in many geometry processing applications. However, traditional algorithms for computing geodesic distances and paths on 3D mesh models are often inefficient and slow. This makes them impractical for scenarios that…

Computer Vision and Pattern Recognition · Computer Science 2023-10-02 Qijian Zhang , Junhui Hou , Yohanes Yudhi Adikusuma , Wenping Wang , Ying He

Implicit neural representations have emerged as a powerful tool in learning 3D geometry, offering unparalleled advantages over conventional representations like mesh-based methods. A common type of INR implicitly encodes a shape's boundary…

Computer Vision and Pattern Recognition · Computer Science 2024-10-17 Shen Fan , Przemyslaw Musialski

Evaluating similarity between graphs is of major importance in several computer vision and pattern recognition problems, where graph representations are often used to model objects or interactions between elements. The choice of a distance…

Computer Vision and Pattern Recognition · Computer Science 2017-06-15 Sofia Ira Ktena , Sarah Parisot , Enzo Ferrante , Martin Rajchl , Matthew Lee , Ben Glocker , Daniel Rueckert