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Motivation: Prediction of ligands for proteins of known 3D structure is important to understand structure-function relationship, predict molecular function, or design new drugs. Results: We explore a new approach for ligand prediction in…

Machine Learning · Statistics 2009-07-10 Brice Hoffmann , Mikhail Zaslavskiy , Jean-Philippe Vert , Véronique Stoven

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that…

Quantitative Methods · Quantitative Biology 2023-02-17 F. Pellicani , D. Dal Ben , A. Perali , S. Pilati

Among 2D convolutional networks on point clouds, point-based approaches consume point clouds of fixed size directly. By analysis of PointNet, a pioneer in introducing deep learning into point sets, we reveal that current point-based methods…

Computer Vision and Pattern Recognition · Computer Science 2021-08-11 Zhenpeng Chen , Yuan li

The discovery of novel drug target (DT) interactions is an important step in the drug development process. The majority of computer techniques for predicting DT interactions have focused on binary classification, with the goal of…

Machine Learning · Computer Science 2023-03-22 Partho Ghosh , Md. Aynal Haque

Point clouds are extensively employed in a variety of real-world applications such as robotics, autonomous driving and augmented reality. Despite the recent success of point cloud neural networks, especially for safety-critical tasks, it is…

Computer Vision and Pattern Recognition · Computer Science 2024-03-12 Mert Gulsen , Batuhan Cengiz , Yusuf H. Sahin , Gozde Unal

Given native 2D contact map, protein 3D structure could be reconstructed with accuracy of 2A or better, and such reconstruction is a feasible computational approach for protein folding problem. The prediction accuracy from traditional…

Biomolecules · Quantitative Biology 2019-06-12 Yuhong Wang , Wei Li , Hongmao Sun , Kennie Cruz-Gutierrez

We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by $\sim$20\%. Current…

Recently MLP-based methods have shown strong performance in point cloud analysis. Simple MLP architectures are able to learn geometric features in local point groups yet fail to model long-range dependencies directly. In this paper, we…

Computer Vision and Pattern Recognition · Computer Science 2023-12-21 Xingyilang Yin , Xi Yang , Liangchen Liu , Nannan Wang , Xinbo Gao

Point cloud understanding is an inherently challenging problem because of the sparse and unordered structure of the point cloud in the 3D space. Recently, Contrastive Vision-Language Pre-training (CLIP) based point cloud classification…

Computer Vision and Pattern Recognition · Computer Science 2024-08-08 Shuvozit Ghose , Manyi Li , Yiming Qian , Yang Wang

Point clouds have grown in importance in the way computers perceive the world. From LIDAR sensors in autonomous cars and drones to the time of flight and stereo vision systems in our phones, point clouds are everywhere. Despite their…

Computer Vision and Pattern Recognition · Computer Science 2020-10-20 Vinit Sarode , Animesh Dhagat , Rangaprasad Arun Srivatsan , Nicolas Zevallos , Simon Lucey , Howie Choset

In recent years, point cloud representation has become one of the research hotspots in the field of computer vision, and has been widely used in many fields, such as autonomous driving, virtual reality, robotics, etc. Although deep learning…

Computer Vision and Pattern Recognition · Computer Science 2023-11-07 Huang Zhang , Changshuo Wang , Shengwei Tian , Baoli Lu , Liping Zhang , Xin Ning , Xiao Bai

We introduce Point-Bind, a 3D multi-modality model aligning point clouds with 2D image, language, audio, and video. Guided by ImageBind, we construct a joint embedding space between 3D and multi-modalities, enabling many promising…

Computer Vision and Pattern Recognition · Computer Science 2023-09-04 Ziyu Guo , Renrui Zhang , Xiangyang Zhu , Yiwen Tang , Xianzheng Ma , Jiaming Han , Kexin Chen , Peng Gao , Xianzhi Li , Hongsheng Li , Pheng-Ann Heng

Point cloud data now are popular data representations in a number of three-dimensional (3D) vision research realms. However, due to the limited performance of sensors and sensing noise, the raw data usually suffer from sparsity, noise, and…

Computer Vision and Pattern Recognition · Computer Science 2024-11-05 Siwen Quan , Junhao Yu , Ziming Nie , Muze Wang , Sijia Feng , Pei An , Jiaqi Yang

Deep learning is increasingly being used to perform machine vision tasks such as classification, object detection, and segmentation on 3D point cloud data. However, deep learning inference is computationally expensive. The limited…

Image and Video Processing · Electrical Eng. & Systems 2023-08-14 Mateen Ulhaq , Ivan V. Bajić

The accurate prediction of protein-ligand binding affinity is important for drug discovery yet remains challenging for multi-domain proteins, where inter-domain dynamics and flexible linkers govern molecular recognition. Current geometric…

Quantitative Methods · Quantitative Biology 2026-01-27 Shuo Zhang , Jian K. Liu

The reconstruction of real-world surfaces is on high demand in various applications. Most existing reconstruction approaches apply 3D scanners for creating point clouds which are generally sparse and of low density. These points clouds will…

Computer Vision and Pattern Recognition · Computer Science 2021-03-01 Rajat Sharma , Tobias Schwandt , Christian Kunert , Steffen Urban , Wolfgang Broll

We present Point-BERT, a new paradigm for learning Transformers to generalize the concept of BERT to 3D point cloud. Inspired by BERT, we devise a Masked Point Modeling (MPM) task to pre-train point cloud Transformers. Specifically, we…

Computer Vision and Pattern Recognition · Computer Science 2022-06-07 Xumin Yu , Lulu Tang , Yongming Rao , Tiejun Huang , Jie Zhou , Jiwen Lu

3D object recognition has attracted wide research attention in the field of multimedia and computer vision. With the recent proliferation of deep learning, various deep models with different representations have achieved the…

Computer Vision and Pattern Recognition · Computer Science 2018-08-24 Haoxuan You , Yifan Feng , Rongrong Ji , Yue Gao

3D point cloud analysis has drawn a lot of research attention due to its wide applications. However, collecting massive labelled 3D point cloud data is both time-consuming and labor-intensive. This calls for data-efficient learning methods.…

Computer Vision and Pattern Recognition · Computer Science 2023-01-23 Fayao Liu , Guosheng Lin , Chuan-Sheng Foo , Chaitanya K. Joshi , Jie Lin

Point cloud registration involves determining a rigid transformation to align a source point cloud with a target point cloud. This alignment is fundamental in applications such as autonomous driving, robotics, and medical imaging, where…

Computer Vision and Pattern Recognition · Computer Science 2025-02-04 Yu-Xin Zhang , Jie Gui , Baosheng Yu , Xiaofeng Cong , Xin Gong , Wenbing Tao , Dacheng Tao