Related papers: Conditional $\beta$-VAE for De Novo Molecular Gene…

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…

Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However, these methods rely on fully labelled training data, and are…

Variational autoencoder (VAE) is a popular method for drug discovery and there had been a great deal of architectures and pipelines proposed to improve its performance. But the VAE model itself suffers from deficiencies such as poor…

A key advance in learning generative models is the use of amortized inference distributions that are jointly trained with the models. We find that existing training objectives for variational autoencoders can lead to inaccurate amortized…

The electrocardiogram (ECG) is an inexpensive and widely available tool for cardiac assessment. Despite its standardized format and small file size, the high complexity and inter-individual variability of ECG signals (typically a…

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

Our examination of existing deep generative models (DGMs), including VAEs and GANs, reveals two problems. First, their capability in handling discrete observations and latent codes is unsatisfactory, though there are interesting efforts.…

Variational Autoencoders (VAE) are popular generative models used to sample from complex data distributions. Despite their empirical success in various machine learning tasks, significant gaps remain in understanding their theoretical…

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…

Traditional Variational Autoencoders (VAEs) are constrained by the limitations of the Evidence Lower Bound (ELBO) formulation, particularly when utilizing simplistic, non-analytic, or unknown prior distributions. These limitations inhibit…

We propose a new class of physics-informed neural networks, called physics-informed Variational Autoencoder (PI-VAE), to solve stochastic differential equations (SDEs) or inverse problems involving SDEs. In these problems the governing…

De novo molecule generation allows the search for more drug-like hits across a vast chemical space. However, lead optimization is still required, and the process of optimizing molecular structures faces the challenge of balancing structural…

The natural language generation domain has witnessed great success thanks to Transformer models. Although they have achieved state-of-the-art generative quality, they often neglect generative diversity. Prior attempts to tackle this issue…

Conditional variational autoencoders (CVAEs) are versatile deep generative models that extend the standard VAE framework by conditioning the generative model with auxiliary covariates. The original CVAE model assumes that the data samples…

Two-stage object detectors generate object proposals and classify them to detect objects in images. These proposals often do not contain the objects perfectly but overlap with them in many possible ways, exhibiting great variability in the…

We present a syntax-infused variational autoencoder (SIVAE), that integrates sentences with their syntactic trees to improve the grammar of generated sentences. Distinct from existing VAE-based text generative models, SIVAE contains two…

Variational autoencoders (VAEs) combine latent variables with amortized variational inference, whose optimization usually converges into a trivial local optimum termed posterior collapse, especially in text modeling. By tracking the…

The variational auto-encoder (VAE) is a deep latent variable model that has two neural networks in an autoencoder-like architecture; one of them parameterizes the model's likelihood. Fitting its parameters via maximum likelihood (ML) is…

The variational autoencoder (VAE) is a popular probabilistic generative model. However, one shortcoming of VAEs is that the latent variables cannot be discrete, which makes it difficult to generate data from different modes of a…

We present a new supervised learning technique for the Variational AutoEncoder (VAE) that allows it to learn a causally disentangled representation and generate causally disentangled outcomes simultaneously. We call this approach Causally…