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In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

Computer Vision and Pattern Recognition · Computer Science 2025-03-12 Yufan Chen , Ching Ting Leung , Yong Huang , Jianwei Sun , Hao Chen , Hanyu Gao

In this paper, we present a new cross-architecture contrastive learning (CACL) framework for self-supervised video representation learning. CACL consists of a 3D CNN and a video transformer which are used in parallel to generate diverse…

Computer Vision and Pattern Recognition · Computer Science 2022-05-27 Sheng Guo , Zihua Xiong , Yujie Zhong , Limin Wang , Xiaobo Guo , Bing Han , Weilin Huang

High-content screening (HCS) assays based on high-throughput microscopy techniques such as Cell Painting have enabled the interrogation of cells' morphological responses to perturbations at an unprecedented scale. The collection of such…

Machine Learning · Computer Science 2025-09-25 Mingyu Lu , Ethan Weinberger , Chanwoo Kim , Su-In Lee

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

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often…

Machine Learning · Computer Science 2023-09-26 Cameron Diao , Kaixiong Zhou , Zirui Liu , Xiao Huang , Xia Hu

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

Molecular Networks · Quantitative Biology 2024-01-10 Zeyu Wang , Tianyi Jiang , Jinhuan Wang , Qi Xuan

As a pioneering work, PointContrast conducts unsupervised 3D representation learning via leveraging contrastive learning over raw RGB-D frames and proves its effectiveness on various downstream tasks. However, the trend of large-scale…

Computer Vision and Pattern Recognition · Computer Science 2023-03-27 Xiaoyang Wu , Xin Wen , Xihui Liu , Hengshuang Zhao

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Machine Learning · Computer Science 2021-02-22 Simon Axelrod , Rafael Gomez-Bombarelli

Learning node-level representations of heterophilic graphs is crucial for various applications, including fraudster detection and protein function prediction. In such graphs, nodes share structural similarity identified by the equivalence…

Machine Learning · Computer Science 2023-08-22 Asif Khan , Amos Storkey

3D object recognition accuracy can be improved by learning the multi-scale spatial features from 3D spatial geometric representations of objects such as point clouds, 3D models, surfaces, and RGB-D data. Current deep learning approaches…

Computer Vision and Pattern Recognition · Computer Science 2019-05-07 Sambit Ghadai , Xian Lee , Aditya Balu , Soumik Sarkar , Adarsh Krishnamurthy

Learning 3D representations that generalize well to arbitrarily oriented inputs is a challenge of practical importance in applications varying from computer vision to physics and chemistry. We propose a novel multi-resolution convolutional…

Machine Learning · Computer Science 2021-03-22 James Fox , Bo Zhao , Sivasankaran Rajamanickam , Rampi Ramprasad , Le Song

Generative models for 3D geometric data arise in many important applications in 3D computer vision and graphics. In this paper, we focus on 3D deformable shapes that share a common topological structure, such as human faces and bodies.…

Computer Vision and Pattern Recognition · Computer Science 2023-09-26 Giorgos Bouritsas , Sergiy Bokhnyak , Stylianos Ploumpis , Michael Bronstein , Stefanos Zafeiriou

A well-designed vectorized representation is crucial for the learning systems natively based on 3D Gaussian Splatting. While 3DGS enables efficient and explicit 3D reconstruction, its parameter-based representation remains hard to learn as…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Yuelin Xin , Yuheng Liu , Xiaohui Xie , Xinke Li

We propose a novel deep reinforcement learning-based approach for 3D object reconstruction from monocular images. Prior works that use mesh representations are template based. Thus, they are limited to the reconstruction of objects that…

Computer Vision and Pattern Recognition · Computer Science 2021-09-27 Tarek Ben Charrada , Hedi Tabia , Aladine Chetouani , Hamid Laga

3D deep learning is a growing field of interest due to the vast amount of information stored in 3D formats. Triangular meshes are an efficient representation for irregular, non-uniform 3D objects. However, meshes are often challenging to…

Computer Vision and Pattern Recognition · Computer Science 2022-12-23 Ayaan Haque , Hankyu Moon , Heng Hao , Sima Didari , Jae Oh Woo , Patrick Bangert

Multimodal models, such as the Contrastive Language-Image Pre-training (CLIP) model, have demonstrated remarkable success in aligning visual and linguistic representations. However, these models exhibit limitations when applied to…

Computer Vision and Pattern Recognition · Computer Science 2026-03-02 Hiroshi Sasaki

Image-based shape retrieval (IBSR) aims to retrieve 3D models from a database given a query image, hence addressing a classical task in computer vision, computer graphics, and robotics. Recent approaches typically rely on bridging the…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Paul Julius Kühn , Cedric Spengler , Michael Weinmann , Arjan Kuijper , Saptarshi Neil Sinha

Heterogeneous graph neural networks (HGNNs) have demonstrated their superiority in exploiting auxiliary information for recommendation tasks. However, graphs constructed using meta-paths in HGNNs are usually too dense and contain a large…

Information Retrieval · Computer Science 2025-06-02 Lei Sang , Yu Wang , Yiwen Zhang

Recent multimodal models such as Contrastive Language-Image Pre-training (CLIP) have shown remarkable ability to align visual and linguistic representations. However, domains where small visual differences carry large semantic significance,…

Computer Vision and Pattern Recognition · Computer Science 2026-03-03 Hiroshi Sasaki

We present a new approach to instill 4D dynamic object priors into learned 3D representations by unsupervised pre-training. We observe that dynamic movement of an object through an environment provides important cues about its objectness,…

Computer Vision and Pattern Recognition · Computer Science 2022-07-25 Yujin Chen , Matthias Nießner , Angela Dai