Related papers: Molecular design method based on novel molecular r…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific applications. In many AI for science tasks, labeled data are…

We propose Masked Capsule Autoencoders (MCAE), the first Capsule Network that utilises pretraining in a modern self-supervised paradigm, specifically the masked image modelling framework. Capsule Networks have emerged as a powerful…

Among the wide variety of image generative models, two models stand out: Variational Auto Encoders (VAE) and Generative Adversarial Networks (GAN). GANs can produce realistic images, but they suffer from mode collapse and do not provide…

Variational autoencoders (VAEs) are fundamental for generative modeling and image reconstruction, yet their performance often struggles to maintain high fidelity in reconstructions. This study introduces a hybrid model, quantum variational…

Recent work in synthetic data generation in the time-series domain has focused on the use of Generative Adversarial Networks. We propose a novel architecture for synthetically generating time-series data with the use of Variational…

Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

Data encoding is a common and central operation in most data analysis tasks. The performance of other models downstream in the computational process highly depends on the quality of data encoding. One of the most powerful ways to encode…

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…

Neural Networks play a growing role in many science disciplines, including physics. Variational Autoencoders (VAEs) are neural networks that are able to represent the essential information of a high dimensional data set in a low dimensional…

VAEs, or variational autoencoders, are autoencoders that explicitly learn the distribution of the input image space rather than assuming no prior information about the distribution. This allows it to classify similar samples close to each…

Variational autoencoders (VAEs), that are built upon deep neural networks have emerged as popular generative models in computer vision. Most of the work towards improving variational autoencoders has focused mainly on making the…

Variational Autoencoders (VAEs), as a form of deep generative model, have been widely used in recent years, and shown great great peformance in a number of different domains, including image generation and anomaly detection, etc.. This…

Purpose: Handling heterogeneous and mixed data types has become increasingly critical with the exponential growth in real-world databases. While deep generative models attempt to merge diverse data views into a common latent space, they…

De novo molecule design has become a highly active research area, advanced significantly through the use of state-of-the-art generative models. Despite these advances, several fundamental questions remain unanswered as the field…

Representation learning seeks to expose certain aspects of observed data in a learned representation that's amenable to downstream tasks like classification. For instance, a good representation for 2D images might be one that describes only…

Unsupervised representation learning holds the promise of exploiting large amounts of unlabeled data to learn general representations. A promising technique for unsupervised learning is the framework of Variational Auto-encoders (VAEs).…

The Gaussianity assumption has been consistently criticized as a main limitation of the Variational Autoencoder (VAE) despite its efficiency in computational modeling. In this paper, we propose a new approach that expands the model capacity…

Paradoxically, a Variational Autoencoder (VAE) could be pushed in two opposite directions, utilizing powerful decoder model for generating realistic images but collapsing the learned representation, or increasing regularization coefficient…

Accumulation of molecular data obtained from quantum mechanics (QM) theories such as density functional theory (DFTQM) make it possible for machine learning (ML) to accelerate the discovery of new molecules, drugs, and materials. Models…