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Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique based on denoising that…

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume…

Machine Learning · Computer Science 2025-10-28 Xixian Liu , Rui Jiao , Zhiyuan Liu , Yurou Liu , Yang Liu , Ziheng Lu , Wenbing Huang , Yang Zhang , Yixin Cao

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building…

Machine Learning · Computer Science 2023-07-07 Yuyang Wang , Changwen Xu , Zijie Li , Amir Barati Farimani

Coordinate denoising is a promising 3D molecular pre-training method, which has achieved remarkable performance in various downstream drug discovery tasks. Theoretically, the objective is equivalent to learning the force field, which is…

Quantitative Methods · Quantitative Biology 2024-02-28 Shikun Feng , Yuyan Ni , Yanyan Lan , Zhi-Ming Ma , Wei-Ying Ma

Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is…

Chemical Physics · Physics 2023-08-30 Rui Feng , Qi Zhu , Huan Tran , Binghong Chen , Aubrey Toland , Rampi Ramprasad , Chao Zhang

Most of the Deep Neural Networks (DNNs) based CT image denoising literature shows that DNNs outperform traditional iterative methods in terms of metrics such as the RMSE, the PSNR and the SSIM. In many instances, using the same metrics, the…

Computer Vision and Pattern Recognition · Computer Science 2021-11-19 Prabhat KC , Rongping Zeng , M. Mehdi Farhangi , Kyle J. Myers

A deep convolutional neural network has been developed to denoise atomic-resolution TEM image datasets of nanoparticles acquired using direct electron counting detectors, for applications where the image signal is severely limited by shot…

Recently, deep learning methods such as the convolutional neural networks have gained prominence in the area of image denoising. This is owing to their proven ability to surpass state-of-the-art classical image denoising algorithms such as…

Image and Video Processing · Electrical Eng. & Systems 2024-09-02 Basit O. Alawode , Mudassir Masood

A deep learning approach to blind denoising of images without complete knowledge of the noise statistics is considered. We propose DN-ResNet, which is a deep convolutional neural network (CNN) consisting of several residual blocks…

Image and Video Processing · Electrical Eng. & Systems 2019-04-12 Haoyu Ren , Mostafa El-Khamy , Jungwon Lee

Deep learning had already demonstrated its power in medical images, including denoising, classification, segmentation, etc. All these applications are proposed to automatically analyze medical images beforehand, which brings more…

Image and Video Processing · Electrical Eng. & Systems 2020-11-05 Shao-Cheng Wen , Yu-Jen Chen , Zihao Liu , Wujie Wen , Xiaowei Xu , Yiyu Shi , Tsung-Yi Ho , Qianjun Jia , Meiping Huang , Jian Zhuang

Denoising, the process of reducing random fluctuations in a signal to emphasize essential patterns, has been a fundamental problem of interest since the dawn of modern scientific inquiry. Recent denoising techniques, particularly in…

Machine Learning · Computer Science 2024-12-04 Peyman Milanfar , Mauricio Delbracio

Noise is ubiquitous during image acquisition. Sufficient denoising is often an important first step for image processing. In recent decades, deep neural networks (DNNs) have been widely used for image denoising. Most DNN-based image…

Computer Vision and Pattern Recognition · Computer Science 2024-08-02 Chenyin Gao , Shu Yang , Anru R. Zhang

The presence of noise is common in signal processing regardless the signal type. Deep neural networks have shown good performance in noise removal, especially on the image domain. In this work, we consider deep neural networks as a…

Machine Learning · Computer Science 2020-07-07 Leslie Casas , Attila Klimmek , Nassir Navab , Vasileios Belagiannis

Ultrasound images are widespread in medical diagnosis for muscle-skeletal, cardiac, and obstetrical diseases, due to the efficiency and non-invasiveness of the acquisition methodology. However, ultrasound acquisition introduces noise in the…

Image and Video Processing · Electrical Eng. & Systems 2025-06-24 Simone Cammarasana , Paolo Nicolardi , Giuseppe Patanè

Representation learning has been increasing its impact on the research and practice of machine learning, since it enables to learn representations that can apply to various downstream tasks efficiently. However, recent works pay little…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Materials Science · Physics 2025-11-18 Ziduo Yang , Yi-Ming Zhao , Xian Wang , Wei Zhuo , Xiaoqing Liu , Lei Shen

Visual imitation learning with 3D point clouds has advanced robotic manipulation by providing geometry-aware, appearance-invariant observations. However, point cloud-based policies remain highly sensitive to sensor noise, pose…

Robotics · Computer Science 2026-01-27 Zhiyuan Zhang , Yu She

Under certain statistical assumptions of noise, recent self-supervised approaches for denoising have been introduced to learn network parameters without true clean images, and these methods can restore an image by exploiting information…

Computer Vision and Pattern Recognition · Computer Science 2020-01-10 Seunghwan Lee , Donghyeon Cho , Jiwon Kim , Tae Hyun Kim

With the rapid growth of graph-structured data in critical domains, unsupervised graph-level anomaly detection (UGAD) has become a pivotal task. UGAD seeks to identify entire graphs that deviate from normal behavioral patterns. However,…

Machine Learning · Computer Science 2025-11-07 Qingfeng Chen , Haojin Zeng , Jingyi Jie , Shichao Zhang , Debo Cheng

Unsupervised learning is of growing interest because it unlocks the potential held in vast amounts of unlabelled data to learn useful representations for inference. Autoencoders, a form of generative model, may be trained by learning to…

Computer Vision and Pattern Recognition · Computer Science 2018-01-08 Antonia Creswell , Anil Anthony Bharath
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