相关论文: NeVAE: A Deep Generative Model for Molecular Graph…

Variational autoencoders (VAEs) defined over SMILES string and graph-based representations of molecules promise to improve the optimization of molecular properties, thereby revolutionizing the pharmaceuticals and materials industries.…

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…

Variational Autoencoders (VAEs) are powerful in data representation inference, but it cannot learn relations between features with its vanilla form and common variations. The ability to capture relations within data can provide the much…

Graph machine learning has been widely explored in various domains, such as community detection, transaction analysis, and recommendation systems. In these applications, anomaly detection plays an important role. Recently, studies have…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

Recent advances have shown that GP priors, or their finite realisations, can be encoded using deep generative models such as variational autoencoders (VAEs). These learned generators can serve as drop-in replacements for the original priors…

We consider the problem of image representation for the tasks of unsupervised learning and semi-supervised learning. In those learning tasks, the raw image vectors may not provide enough representation for their intrinsic structures due to…

Personalization of cardiac models involves the optimization of organ tissue properties that vary spatially over the non-Euclidean geometry model of the heart. To represent the high-dimensional (HD) unknown of tissue properties, most…

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…

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 Now they are superseded by diffusion-based models.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…

Over the last few years, graph autoencoders (AE) and variational autoencoders (VAE) emerged as powerful node embedding methods, with promising performances on challenging tasks such as link prediction and node clustering. Graph AE, VAE and…

Multimodal Variational Autoencoders have emerged as a popular tool to extract effective representations from rich multimodal data. However, such models rely on fusion strategies in latent space that destroy the joint statistical structure…

Although graph-based learning has attracted a lot of attention, graph representation learning is still a challenging task whose resolution may impact key application fields such as chemistry or biology. To this end, we introduce GRALE, a…

Multimodal recommender systems amalgamate multimodal information (e.g., textual descriptions, images) into a collaborative filtering framework to provide more accurate recommendations. While the incorporation of multimodal information could…

How to improve generative modeling by better exploiting spatial regularities and coherence in images? We introduce a novel neural network for building image generators (decoders) and apply it to variational autoencoders (VAEs). In our…

We would like to learn a representation of the data which decomposes an observation into factors of variation which we can independently control. Specifically, we want to use minimal supervision to learn a latent representation that…

Deep generative models, such as Variational Autoencoders (VAEs), have been employed widely in computational creativity research. However, such models discourage out-of-distribution generation to avoid spurious sample generation, limiting…

Variational autoencoders (VAEs) are powerful deep generative models widely used to represent high-dimensional complex data through a low-dimensional latent space learned in an unsupervised manner. In the original VAE model, the input data…

We present two deep generative models based on Variational Autoencoders to improve the accuracy of drug response prediction. Our models, Perturbation Variational Autoencoder and its semi-supervised extension, Drug Response Variational…

Deep generative models aim to learn underlying distributions that generate the observed data. Given the fact that the generative distribution may be complex and intractable, deep latent variable models use probabilistic frameworks to learn…