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Deep learning has significantly advanced and accelerated de novo molecular generation. Generative networks, namely Variational Autoencoders (VAEs) can not only randomly generate new molecules, but also alter molecular structures to optimize…

生物大分子 · 定量生物学 2022-05-04 Ryan J Richards , Austen M Groener

Variational auto-encoders (VAE) are popular deep latent variable models which are trained by maximizing an Evidence Lower Bound (ELBO). To obtain tighter ELBO and hence better variational approximations, it has been proposed to use…

机器学习 · 统计学 2021-07-22 Achille Thin , Nikita Kotelevskii , Arnaud Doucet , Alain Durmus , Eric Moulines , Maxim Panov

The decoder-based machine learning generative algorithms such as Generative Adversarial Networks (GAN), Variational Auto-Encoders (VAE), Transformers show impressive results when constructing objects similar to those in a training ensemble.…

计算机视觉与模式识别 · 计算机科学 2024-02-20 Gabriel Turinici

A major challenge in quantum computing is its application to large real-world datasets due to scarce quantum hardware resources. One approach to enabling tractable quantum models for such datasets involves finding low-dimensional…

量子物理 · 物理学 2025-04-11 Gaoyuan Wang , Jonathan Warrell , Prashant S. Emani , Mark Gerstein

Generative deep neural networks used in machine learning, like the Variational Auto-Encoders (VAE), and Generative Adversarial Networks (GANs) produce new objects each time when asked to do so with the constraint that the new objects remain…

机器学习 · 统计学 2023-03-15 Gabriel Turinici

Electric Vehicles (EVs) are becoming increasingly prevalent nowadays, with studies highlighting their potential as mobile energy storage systems to provide grid support. Realising this potential requires effective charging coordination,…

系统与控制 · 电气工程与系统科学 2025-07-22 Jun Kang Yap , Vishnu Monn Baskaran , Wen Shan Tan , Ze Yang Ding , Hao Wang , David L. Dowe

Due to the intractable partition function, training energy-based models (EBMs) by maximum likelihood requires Markov chain Monte Carlo (MCMC) sampling to approximate the gradient of the Kullback-Leibler divergence between data and model…

机器学习 · 统计学 2021-12-28 Jianwen Xie , Zilong Zheng , Ping Li

The combination of machine learning models with physical models is a recent research path to learn robust data representations. In this paper, we introduce p$^3$VAE, a variational autoencoder that integrates prior physical knowledge about…

计算机视觉与模式识别 · 计算机科学 2025-02-27 Romain Thoreau , Laurent Risser , Véronique Achard , Béatrice Berthelot , Xavier Briottet

Generative modeling of 3D brain MRIs presents difficulties in achieving high visual fidelity while ensuring sufficient coverage of the data distribution. In this work, we propose to address this challenge with composable, multiscale…

图像与视频处理 · 电气工程与系统科学 2023-01-12 Jaivardhan Kapoor , Jakob H. Macke , Christian F. Baumgartner

We propose a variational autoencoder (VAE)-based model for building forward and inverse structure-property linkages, a problem of paramount importance in computational materials science. Our model systematically combines VAE with…

机器学习 · 计算机科学 2024-02-29 Avadhut Sardeshmukh , Sreedhar Reddy , BP Gautham , Pushpak Bhattacharyya

Modern radio telescopes combine thousands of receivers, long-distance networks, large-scale compute hardware, and intricate software. Due to this complexity, failures occur relatively frequently. In this work we propose novel use of…

天体物理仪器与方法 · 物理学 2020-05-28 Michael Mesarcik , Albert-Jan Boonstra , Christiaan Meijer , Walter Jansen , Elena Ranguelova , Rob V. van Nieuwpoort

Probabilistic generative models are attractive for scientific modeling because their inferred parameters can be used to generate hypotheses and design experiments. This requires that the learned model provide an accurate representation of…

机器学习 · 统计学 2023-01-18 Liyun Tu , Austin Talbot , Neil Gallagher , David Carlson

This paper introduces a modified variational autoencoder (VAEs) that contains an additional neural network branch. The resulting branched VAE (BVAE) contributes a classification component based on the class labels to the total loss and…

机器学习 · 计算机科学 2024-01-08 Ahmed Salah , David Yevick

The vector quantization is a widely used method to map continuous representation to discrete space and has important application in tokenization for generative mode, bottlenecking information and many other tasks in machine learning. Vector…

机器学习 · 计算机科学 2024-10-15 Mingyuan Yan , Jiawei Wu , Rushi Shah , Dianbo Liu

A variational autoencoder (VAE) derived from Tsallis statistics called q-VAE is proposed. In the proposed method, a standard VAE is employed to statistically extract latent space hidden in sampled data, and this latent space helps make…

机器学习 · 计算机科学 2021-08-27 Taisuke Kobayashi

In this paper, we propose an end-to-end lifelong learning mixture of experts. Each expert is implemented by a Variational Autoencoder (VAE). The experts in the mixture system are jointly trained by maximizing a mixture of individual…

机器学习 · 计算机科学 2021-07-13 Fei Ye , Adrian G. Bors

In this paper, we present a novel approach for training a Variational Autoencoder (VAE) on a highly imbalanced data set. The proposed training of a high-resolution VAE model begins with the training of a low-resolution core model, which can…

计算机视觉与模式识别 · 计算机科学 2019-12-19 Dmitry Utyamishev , Inna Partin-Vaisband

In this study, a deep learning based conditional density estimation technique known as conditional variational auto-encoder (CVAE) is used to fill gaps typically observed in particle image velocimetry (PIV) measurements in combustion…

流体动力学 · 物理学 2023-12-12 Shashank Yellapantula

Current state-of-the-art generative approaches frequently rely on a two-stage training procedure, where an autoencoder (often a VAE) first performs dimensionality reduction, followed by training a generative model on the learned latent…

机器学习 · 统计学 2025-07-15 Gianluigi Silvestri , Luca Ambrogioni

In end-to-end optimized learned image compression, it is standard practice to use a convolutional variational autoencoder with generalized divisive normalization (GDN) to transform images into a latent space. Recently, Operational Neural…

图像与视频处理 · 电气工程与系统科学 2021-05-31 M. Akın Yılmaz , Onur Keleş , Hilal Güven , A. Murat Tekalp , Junaid Malik , Serkan Kıranyaz