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It is common practice for chemists to search chemical databases based on substructures of compounds for finding molecules with desired properties. The purpose of de novo molecular generation is to generate instead of search. Existing…

Chemical Physics · Physics 2021-02-10 Ryuichiro Hataya , Hideki Nakayama , Kazuki Yoshizoe

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in the field of generative modeling due to its flexibility in the formulation and strong modeling power of the latent space. However,…

Machine Learning · Computer Science 2023-10-06 Peiyu Yu , Yaxuan Zhu , Sirui Xie , Xiaojian Ma , Ruiqi Gao , Song-Chun Zhu , Ying Nian Wu

Semantic image synthesis aims to generate high-quality images given semantic conditions, i.e. segmentation masks and style reference images. Existing methods widely adopt generative adversarial networks (GANs). GANs take all conditional…

Computer Vision and Pattern Recognition · Computer Science 2024-08-21 Feng Liu , Xiaobin Chang

Dual energy X-ray Computed Tomography (DECT) enables to automatically decompose materials in clinical images without the manual segmentation using the dependency of the X-ray linear attenuation with energy. In this work we propose a deep…

Image and Video Processing · Electrical Eng. & Systems 2024-06-04 Jiandong Wang , Alessandro Perelli

Image denoising based on a probabilistic model of local image patches has been employed by various researchers, and recently a deep (denoising) autoencoder has been proposed by Burger et al. [2012] and Xie et al. [2012] as a good model for…

Machine Learning · Statistics 2013-03-05 Kyunghyun Cho

We unify empirical Bayes and variational Bayes for approximating unnormalized densities. This framework, named unnormalized variational Bayes (UVB), is based on formulating a latent variable model for the random variable $Y=X+N(0,\sigma^2…

Machine Learning · Statistics 2020-07-31 Saeed Saremi

Recent advances in unimanual manipulation policies have achieved remarkable success across diverse robotic tasks through abundant training data and well-established model architectures. However, extending these capabilities to bimanual…

Robotics · Computer Science 2026-03-24 Mingchen Song , Xiang Deng , Jie Wei , Dongmei Jiang , Liqiang Nie , Weili Guan

This study presents a denoising algorithm trained using machine learning to improve the energy resolution of a single-phase liquid xenon time projection chamber for neutrinoless double beta decay detection. Supervised, unsupervised, and…

Instrumentation and Detectors · Physics 2026-03-31 Grant Kendrick Parker , Jason Brodsky , Indra Chakraborty

Image denoising is always a challenging task in the field of computer vision and image processing. In this paper, we have proposed an encoder-decoder model with direct attention, which is capable of denoising and reconstruct highly…

Machine Learning · Statistics 2018-01-17 Kazi Nazmul Haque , Mohammad Abu Yousuf , Rajib Rana

This work presents strategies to learn an Energy-Based Model (EBM) according to the desired length of its MCMC sampling trajectories. MCMC trajectories of different lengths correspond to models with different purposes. Our experiments cover…

Machine Learning · Statistics 2022-05-25 Mitch Hill , Jonathan Mitchell , Chu Chen , Yuan Du , Mubarak Shah , Song-Chun Zhu

Unsupervised ensemble learning emerged to address the challenge of combining multiple learners' predictions without access to ground truth labels or additional data. This paradigm is crucial in scenarios where evaluating individual…

Machine Learning · Computer Science 2026-01-29 Ariel Maymon , Yanir Buznah , Uri Shaham

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

The potential energy formulation and deep learning are merged to solve partial differential equations governing the deformation in hyperelastic and viscoelastic materials. The presented deep energy method (DEM) is self-contained and…

Machine Learning · Computer Science 2022-05-05 Diab W. Abueidda , Seid Koric , Rashid Abu Al-Rub , Corey M. Parrott , Kai A. James , Nahil A. Sobh

The cryo-electron microscopy (Cryo-EM) becomes popular for macromolecular structure determination. However, the 2D images which Cryo-EM detects are of high noise and often mixed with multiple heterogeneous conformations or contamination,…

Image and Video Processing · Electrical Eng. & Systems 2022-02-22 Hanlin Gu , Yin Xian , Ilona Christy Unarta , Yuan Yao

Decomposition of digital signals and images into other basis or dictionaries than time or space domains is a very common approach in signal and image processing and analysis. Such a decomposition is commonly obtained using fixed transforms…

Signal Processing · Electrical Eng. & Systems 2021-05-04 Sayantan Dutta , Adrian Basarab , Bertrand Georgeot , Denis Kouamé

Variational autoencoders (VAEs) typically encode images into a compact latent space, reducing computational cost but introducing an optimization dilemma: a higher-dimensional latent space improves reconstruction fidelity but often hampers…

Computer Vision and Pattern Recognition · Computer Science 2025-11-18 Xunzhi Xiang , Xingye Tian , Guiyu Zhang , Yabo Chen , Shaofeng Zhang , Xuebo Wang , Xin Tao , Qi Fan

Denoising diffusion models have emerged as a powerful tool for various image generation and editing tasks, facilitating the synthesis of visual content in an unconditional or input-conditional manner. The core idea behind them is learning…

Computer Vision and Pattern Recognition · Computer Science 2025-03-12 Yi Huang , Jiancheng Huang , Yifan Liu , Mingfu Yan , Jiaxi Lv , Jianzhuang Liu , Wei Xiong , He Zhang , Liangliang Cao , Shifeng Chen

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have…

Computation and Language · Computer Science 2025-03-10 Minkai Xu , Tomas Geffner , Karsten Kreis , Weili Nie , Yilun Xu , Jure Leskovec , Stefano Ermon , Arash Vahdat

In this paper, it is shown that an auto-encoder using optimal reconstruction significantly outperforms a conventional auto-encoder. Optimal reconstruction uses the conditional mean of the input given the features, under a maximum entropy…

Machine Learning · Computer Science 2021-04-16 Paul M Baggenstoss

Training energy-based models (EBMs) with noise-contrastive estimation (NCE) is theoretically feasible but practically challenging. Effective learning requires the noise distribution to be approximately similar to the target distribution,…

Machine Learning · Computer Science 2022-11-07 Nathaniel Xu