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

Transformers generate valid and diverse chemical structures, but little is known about the mechanisms that enable these models to capture the rules of molecular representation. We present a mechanistic analysis of autoregressive…

Graph autoencoders are efficient at embedding graph-based data sets. Most graph autoencoder architectures have shallow depths which limits their ability to capture meaningful relations between nodes separated by multi-hops. In this paper,…

The Variational Autoencoder (VAE) is a powerful framework for learning probabilistic latent variable generative models. However, typical assumptions on the approximate posterior distribution of the encoder and/or the prior, seriously…

Variational Autoencoders are one of the most commonly used generative models, particularly for image data. A prominent difficulty in training VAEs is data that is supported on a lower-dimensional manifold. Recent work by Dai and Wipf (2020)…

In recent years the scientific community has devoted much effort in the development of deep learning models for the generation of new molecules with desirable properties (i.e. drugs). This has produced many proposals in literature. However,…

With the increasingly widespread deployment of generative models, there is a mounting need for a deeper understanding of their behaviors and limitations. In this paper, we expose the limitations of Variational Autoencoders (VAEs), which…

VAEs are probabilistic graphical models based on neural networks that allow the coding of input data in a latent space formed by simpler probability distributions and the reconstruction, based on such latent variables, of the source data.…

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional…

Training and using modern neural-network based latent-variable generative models (like Variational Autoencoders) often require simultaneously training a generative direction along with an inferential(encoding) direction, which approximates…

Graph self-supervised learning seeks to learn effective graph representations without relying on labeled data. Among various approaches, graph autoencoders (GAEs) have gained significant attention for their efficiency and scalability.…

In this work, we investigate the properties of data that cause popular representation learning approaches to fail. In particular, we find that in environments where states do not significantly overlap, variational autoencoders (VAEs) fail…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Deep generative models such as Variational Autoencoders (VAEs), Generative Adversarial Networks (GANs), Diffusion Models, and Transformers, have shown great promise in a variety of applications, including image and speech synthesis, natural…

Generative models for graph data are an important research topic in machine learning. Graph data comprise two levels that are typically analyzed separately: node-level properties such as the existence of a link between a pair of nodes, and…

Self-supervised learning (SSL) has been extensively explored in recent years. Particularly, generative SSL has seen emerging success in natural language processing and other AI fields, such as the wide adoption of BERT and GPT. Despite…

Deep neural networks give state-of-the-art accuracy for reconstructing images from few and noisy measurements, a problem arising for example in accelerated magnetic resonance imaging (MRI). However, recent works have raised concerns that…

"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized…

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…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data…