相关论文: Are VAEs Bad at Reconstructing Molecular Graphs?

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…

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…

Autoencoders are effective deep learning models that can function as generative models and learn latent representations for downstream tasks. The use of graph autoencoders - with both encoder and decoder implemented as message passing…

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…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

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…

Variational autoencoders (VAEs) are powerful generative modelling methods, however they suffer from blurry generated samples and reconstructions compared to the images they have been trained on. Significant research effort has been spent to…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

We present RL-VAE, a graph-to-graph variational autoencoder that uses reinforcement learning to decode molecular graphs from latent embeddings. Methods have been described previously for graph-to-graph autoencoding, but these approaches…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

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…

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…

Generative models often incur the catastrophic forgetting problem when they are used to sequentially learning multiple tasks, i.e., lifelong generative learning. Although there are some endeavors to tackle this problem, they suffer from…

The point of this paper is to question typical assumptions in deep learning and suggest alternatives. A particular contribution is to prove that even if a Stacked Convolutional Auto-Encoder is good at reconstructing pictures, it is not…

The point of this paper is to question typical assumptions in deep learning and suggest alternatives. A particular contribution is to prove that even if a Stacked Convolutional Auto-Encoder is good at reconstructing pictures, it is not…

Graph generation is an extremely important task, as graphs are found throughout different areas of science and engineering. In this work, we focus on the modern equivalent of the Erdos-Renyi random graph model: the graph variational…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…