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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…

Biomolecules · Quantitative Biology 2022-05-04 Ryan J Richards , Austen M Groener

The success of Deep Generative Models at high-resolution image generation has led to their extensive utilization for style editing of real images. Most existing methods work on the principle of inverting real images onto their latent space,…

Computer Vision and Pattern Recognition · Computer Science 2022-12-13 Snehal Singh Tomar , Maitreya Suin , A. N. Rajagopalan

Learning interpretable and disentangled representations of data is a key topic in machine learning research. Variational Autoencoder (VAE) is a scalable method for learning directed latent variable models of complex data. It employs a clear…

Machine Learning · Computer Science 2020-06-04 Andriy Serdega , Dae-Shik Kim

Deep generative models are reported to be useful in broad applications including image generation. Repeated inference between data space and latent space in these models can denoise cluttered images and improve the quality of inferred…

Machine Learning · Statistics 2017-12-13 Yoshihiro Nagano , Ryo Karakida , Masato Okada

In this paper we demonstrate methods for reliable and efficient training of discrete representation using Vector-Quantized Variational Auto-Encoder models (VQ-VAEs). Discrete latent variable models have been shown to learn nontrivial…

Adaptable models could greatly benefit robotic agents operating in the real world, allowing them to deal with novel and varying conditions. While approaches such as Bayesian inference are well-studied frameworks for adapting models to…

Machine Learning · Computer Science 2023-10-20 Orr Krupnik , Elisei Shafer , Tom Jurgenson , Aviv Tamar

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…

Computer Vision and Pattern Recognition · Computer Science 2019-12-19 Dmitry Utyamishev , Inna Partin-Vaisband

Deep learning on graphs has become a popular research topic with many applications. However, past work has concentrated on learning graph embedding tasks, which is in contrast with advances in generative models for images and text. Is it…

Machine Learning · Computer Science 2018-02-13 Martin Simonovsky , Nikos Komodakis

Recent proposals for quantum generative adversarial networks (GANs) suffer from the issue of mode collapse, analogous to classical GANs, wherein the distribution learnt by the GAN fails to capture the high mode complexities of the target…

Quantum Physics · Physics 2025-05-23 Aaron Mark Thomas , Harry Youel , Sharu Theresa Jose

Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of scientifically interesting molecules. However, existing…

Machine Learning · Computer Science 2025-07-08 Henry B. Moss , Sebastian W. Ober , Tom Diethe

Autoencoders have found widespread application in both their original deterministic form and in their variational formulation (VAEs). In scientific applications and in image processing it is often of interest to consider data that are…

Machine Learning · Statistics 2025-09-09 Justin Bunker , Mark Girolami , Hefin Lambley , Andrew M. Stuart , T. J. Sullivan

Variational autoencoders are prominent generative models for modeling discrete data. However, with flexible decoders, they tend to ignore the latent codes. In this paper, we study a VAE model with a deterministic decoder (DD-VAE) for…

Machine Learning · Computer Science 2020-03-05 Daniil Polykovskiy , Dmitry Vetrov

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…

Machine Learning · Computer Science 2023-08-21 Guang Jun Nicholas Ang , De Tao Irwin Chin , Bingquan Shen

Variational autoencoder (VAE) neural networks can be trained to generate power system states that capture both marginal distribution and multivariate dependencies of historical data. The coordinates of the latent space codes of VAEs have…

Systems and Control · Electrical Eng. & Systems 2023-03-22 Chenguang Wang , Ensieh Sharifnia , Simon H. Tindemans , Peter Palensky

Mixture-of-Experts (MoE) has been demonstrated as an efficient method to scale up models. By dynamically and sparsely selecting activated experts, MoE can effectively reduce computational costs. Despite the success, we observe that many…

Machine Learning · Computer Science 2024-06-19 Haoze Wu , Zihan Qiu , Zili Wang , Hang Zhao , Jie Fu

Recent research has shown the advantages of using autoencoders based on deep neural networks for collaborative filtering. In particular, the recently proposed Mult-VAE model, which used the multinomial likelihood variational autoencoders,…

Information Retrieval · Computer Science 2019-12-25 Ilya Shenbin , Anton Alekseev , Elena Tutubalina , Valentin Malykh , Sergey I. Nikolenko

An implicit goal in works on deep generative models is that such models should be able to generate novel examples that were not previously seen in the training data. In this paper, we investigate to what extent this property holds for…

Machine Learning · Computer Science 2018-12-27 Alican Bozkurt , Babak Esmaeili , Dana H. Brooks , Jennifer G. Dy , Jan-Willem van de Meent

Deep generative neural networks, such as Variational AutoEncoders (VAEs), offer an opportunity to better understand and control language models from the perspective of sentence-level latent spaces. To combine the controllability of VAE…

Computation and Language · Computer Science 2023-12-21 Yingji Zhang , Danilo S. Carvalho , Ian Pratt-Hartmann , André Freitas

Modern generative models are usually designed to match target distributions directly in the data space, where the intrinsic dimension of data can be much lower than the ambient dimension. We argue that this discrepancy may contribute to the…

Machine Learning · Computer Science 2020-07-02 Zijun Zhang , Ruixiang Zhang , Zongpeng Li , Yoshua Bengio , Liam Paull

Variation Autoencoder (VAE) has become a powerful tool in modeling the non-linear generative process of data from a low-dimensional latent space. Recently, several studies have proposed to use VAE for unsupervised clustering by using…

Machine Learning · Computer Science 2021-06-29 Qingyu Zhao , Nicolas Honnorat , Ehsan Adeli , Kilian M. Pohl