相关论文: Continuous Representation of Molecules Using Graph…

Large-scale molecular representation methods have revolutionized applications in material science, such as drug discovery, chemical modeling, and material design. With the rise of transformers, models now learn representations directly from…

Variational Autoencoders (VAEs) provide a theoretically-backed and popular framework for deep generative models. However, learning a VAE from data poses still unanswered theoretical questions and considerable practical challenges. In this…

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…

Graph representation learning is a fundamental research issue and benefits a wide range of applications on graph-structured data. Conventional artificial neural network-based methods such as graph neural networks (GNNs) and variational…

Variational Graph Autoencoders (VGAEs) are powerful models for unsupervised learning of node representations from graph data. In this work, we systematically analyze modeling node attributes in VGAEs and show that attribute decoding is…

Variational Autoencoders are widespread in Machine Learning, but are typically explained with dense math notation or static code examples. This paper presents VAE Explainer, an interactive Variational Autoencoder running in the browser to…

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in…

We develop a framework for incorporating structured graphical models in the \emph{encoders} of variational autoencoders (VAEs) that allows us to induce interpretable representations through approximate variational inference. This allows us…

Variational autoencoder (VAE) is a widely used generative model for learning latent representations. Burda et al. in their seminal paper showed that learning capacity of VAE is limited by over-pruning. It is a phenomenon where a significant…

In this paper, we explore the use of a variational autoencoder (VAE), a deep generative model, to compress and generate images of dark matter density fields from $\Lambda$CDM like cosmological simulations. The VAE learns a compact,…

Latent variable models like the Variational Auto-Encoder (VAE) are commonly used to learn representations of images. However, for downstream tasks like semantic classification, the representations learned by VAE are less competitive than…

Biomolecular graph analysis has recently gained much attention in the emerging field of geometric deep learning. Here we focus on organizing biomolecular graphs in ways that expose meaningful relations and variations between them. We…

Variational Autoencoders and Generative Adversarial Networks remained the state-of-the-art (SOTA) generative models until 2022. Now they are superseded by diffusion-based models. Efforts to improve traditional models have stagnated as a…

The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…

We present a new method for improving the performances of variational autoencoder (VAE). In addition to enforcing the deep feature consistent principle thus ensuring the VAE output and its corresponding input images to have similar deep…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…

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…

Deep convolutional neural networks (CNNs) have proven highly effective for visual recognition, where learning a universal representation from activations of convolutional layer plays a fundamental problem. In this paper, we present Fisher…

Generative models of graph structure have applications in biology and social sciences. The state of the art is GraphRNN, which decomposes the graph generation process into a series of sequential steps. While effective for modest sizes, it…

In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…