Related papers: Kernel-Elastic Autoencoder for Molecular Design

This paper investigates a novel algorithmic approach to data representation based on kernel methods. Assuming that the observations lie in a Hilbert space X, the introduced Kernel Autoencoder (KAE) is the composition of mappings from…

In recent years, deep generative models have been successfully adopted for various molecular design tasks, particularly in the life and material sciences. A critical challenge for pre-trained generative molecular design (GMD) models is to…

We introduce a Deep Kernel Learning Variational Autoencoder (VAE-DKL) framework that integrates the generative power of a Variational Autoencoder (VAE) with the predictive nature of Deep Kernel Learning (DKL). The VAE learns a latent…

Deep generative models are attracting great attention as a new promising approach for molecular design. All models reported so far are based on either variational autoencoder (VAE) or generative adversarial network (GAN). Here we propose a…

Variational autoencoders (VAEs) are powerful generative models with the salient ability to perform inference. Here, we introduce a quantum variational autoencoder (QVAE): a VAE whose latent generative process is implemented as a quantum…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

The surrogate loss of variational autoencoders (VAEs) poses various challenges to their training, inducing the imbalance between task fitting and representation inference. To avert this, the existing strategies for VAEs focus on adjusting…

The Kolmogorov-Arnold Network (KAN) has recently gained attention as an alternative to traditional multi-layer perceptrons (MLPs), offering improved accuracy and interpretability by employing learnable activation functions on edges. In this…

The variational autoencoder (VAE) framework is a popular option for training unsupervised generative models, featuring ease of training and latent representation of data. The objective function of VAE does not guarantee to achieve the…

We propose a quantum implicit neural representation (QINR)-based autoencoder (AE) and variational autoencoder (VAE) for image reconstruction and generation tasks. Our purpose is to demonstrate that the QINR in VAEs and AEs can transform…

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Variational Autoencoders (VAE) and their variants have been widely used in a variety of applications, such as dialog generation, image generation and disentangled representation learning. However, the existing VAE models have some…

Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecules into continuous vectors in the latent space and then…

Autoencoders are fundamental tools in classical computing for unsupervised feature extraction, dimensionality reduction, and generative learning. The Quantum Autoencoder (QAE), introduced by Romero J.[2017 Quantum Sci. Technol. 2 045001],…

Principal Component Analysis (PCA) minimizes the reconstruction error given a class of linear models of fixed component dimensionality. Probabilistic PCA adds a probabilistic structure by learning the probability distribution of the PCA…

Latent diffusion models have established a new state-of-the-art in high-resolution visual generation. Integrating Vision Foundation Model priors improves generative efficiency, yet existing latent designs remain largely heuristic. These…

Density estimation, compression and data generation are crucial tasks in artificial intelligence. Variational Auto-Encoders (VAEs) constitute a single framework to achieve these goals. Here, we present a novel class of generative models,…

Estimation of Distribution Algorithms (EDAs) require flexible probability models that can be efficiently learned and sampled. Autoencoders (AE) are generative stochastic networks with these desired properties. We integrate a special type of…

We introduce a novel variational autoencoder (VAE) architecture that can generate realistic and diverse high energy physics events. The model we propose utilizes several techniques from VAE literature in order to simulate high fidelity jet…

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…