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Graph-level representations are critical in various real-world applications, such as predicting the properties of molecules. But in practice, precise graph annotations are generally very expensive and time-consuming. To address this issue,…

Machine Learning · Computer Science 2022-07-26 Shuai Lin , Pan Zhou , Zi-Yuan Hu , Shuojia Wang , Ruihui Zhao , Yefeng Zheng , Liang Lin , Eric Xing , Xiaodan Liang

We cast shape matching as metric learning with convolutional networks. We break the end-to-end process of image representation into two parts. Firstly, well established efficient methods are chosen to turn the images into edge maps.…

Computer Vision and Pattern Recognition · Computer Science 2018-07-27 Filip Radenović , Giorgos Tolias , Ondřej Chum

This study introduces the Multi-Scale Weight-Based Pairwise Coarsening and Contrastive Learning (MPCCL) model, a novel approach for attributed graph clustering that effectively bridges critical gaps in existing methods, including long-range…

Machine Learning · Computer Science 2025-07-29 Binxiong Li , Yuefei Wang , Binyu Zhao , Heyang Gao , Benhan Yang , Quanzhou Luo , Xue Li , Xu Xiang , Yujie Liu , Huijie Tang

3D morphable models (3DMMs) are a powerful tool to represent the possible shapes and appearances of an object category. Given a single test image, 3DMMs can be used to solve various tasks, such as predicting the 3D shape, pose, semantic…

Computer Vision and Pattern Recognition · Computer Science 2025-05-01 Leonhard Sommer , Olaf Dünkel , Christian Theobalt , Adam Kortylewski

Understanding geometric concepts, such as distance and shape, is essential for understanding the real world and also for many vision tasks. To incorporate such information into a visual representation of a scene, we propose learning to…

Computer Vision and Pattern Recognition · Computer Science 2023-04-18 Hyundo Lee , Inwoo Hwang , Hyunsung Go , Won-Seok Choi , Kibeom Kim , Byoung-Tak Zhang

Advancements in technologies related to working with omics data require novel computation methods to fully leverage information and help develop a better understanding of human diseases. This paper studies the effects of introducing graph…

Genomics · Quantitative Biology 2023-10-17 Nishant Rajadhyaksha , Aarushi Chitkara

Contrastive learning has been widely applied to graph representation learning, where the view generators play a vital role in generating effective contrastive samples. Most of the existing contrastive learning methods employ pre-defined…

Machine Learning · Computer Science 2022-01-04 Yihang Yin , Qingzhong Wang , Siyu Huang , Haoyi Xiong , Xiang Zhang

The hyperbolic space, characterized by a constant negative curvature and exponentially expanding space, aligns well with the structural properties of heterogeneous graphs. However, although heterogeneous graphs inherently possess diverse…

Machine Learning · Computer Science 2025-06-23 Jongmin Park , Seunghoon Han , Won-Yong Shin , Sungsu Lim

Recent pre-training strategies for molecular graphs have attempted to use 2D and 3D molecular views as both inputs and self-supervised signals, primarily aligning graph-level representations. However, existing studies remain limited in…

Machine Learning · Computer Science 2025-11-25 Van Thuy Hoang , O-Joun Lee

Graph Self-Supervised Learning (GSSL) has emerged as a powerful paradigm for generating high-quality representations for graph-structured data. While multi-scale graph contrastive learning has received increasing attention, many existing…

Machine Learning · Computer Science 2026-05-14 Mohamed Mahmoud Amar , Nairouz Mrabah , Mohamed Bouguessa , Abdoulaye Baniré Diallo

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Machine Learning · Computer Science 2024-08-20 Tianyu Zhang , Yuxiang Ren , Chengbin Hou , Hairong Lv , Xuegong Zhang

We propose a novel unsupervised learning approach to 3D shape correspondence that builds a multiscale matching pipeline into a deep neural network. This approach is based on smooth shells, the current state-of-the-art axiomatic…

Computer Vision and Pattern Recognition · Computer Science 2020-10-30 Marvin Eisenberger , Aysim Toker , Laura Leal-Taixé , Daniel Cremers

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every…

Contrastive Learning (CL) has shown promising performance in collaborative filtering. The key idea is to generate augmentation-invariant embeddings by maximizing the Mutual Information between different augmented views of the same instance.…

Information Retrieval · Computer Science 2024-01-01 Huiyuan Chen , Vivian Lai , Hongye Jin , Zhimeng Jiang , Mahashweta Das , Xia Hu

3D object detection and dense depth estimation are one of the most vital tasks in autonomous driving. Multiple sensor modalities can jointly attribute towards better robot perception, and to that end, we introduce a method for jointly…

Computer Vision and Pattern Recognition · Computer Science 2021-09-16 Shubham Shrivastava

Supervised-contrastive loss (SCL) is an alternative to cross-entropy (CE) for classification tasks that makes use of similarities in the embedding space to allow for richer representations. In this work, we propose methods to engineer the…

Machine Learning · Computer Science 2023-10-03 Jaidev Gill , Vala Vakilian , Christos Thrampoulidis

Contrastive learning (CL) aims to preserve relational structure between samples by learning representations that reflect a similarity graph. Yet, the geometry of the resulting embeddings remains poorly understood. Here we show that weighted…

Machine Learning · Computer Science 2026-05-15 Raphael Vock , Edouard Duchesnay , Benoit Dufumier

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

Biomolecules · Quantitative Biology 2023-06-16 Yu Wang , JingJie Zhang , Junru Jin , Leyi Wei

We introduce a novel framework for representation learning in head pose estimation (HPE). Previously such a scheme was difficult due to head pose data sparsity, making triplet sampling infeasible. Recent progress in 3D generative…

Computer Vision and Pattern Recognition · Computer Science 2024-12-04 Ting-Ruen Wei , Haowei Liu , Huei-Chung Hu , Xuyang Wu , Yi Fang , Hsin-Tai Wu

Graph Contrastive Learning (GCL) has emerged as a powerful tool for extracting consistent representations from graphs, independent of labeled information. However, existing methods predominantly focus on undirected graphs, disregarding the…

Machine Learning · Computer Science 2025-10-21 Daohan Su , Yang Zhang , Xunkai Li , Rong-Hua Li , Guoren Wang