Related papers: RGCVAE: Relational Graph Conditioned Variational A…

The task of concept prerequisite chain learning is to automatically determine the existence of prerequisite relationships among concept pairs. In this paper, we frame learning prerequisite relationships among concepts as an unsupervised…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Predicting drop coalescence based on process parameters is crucial for experiment design in chemical engineering. However, predictive models can suffer from the lack of training data and more importantly, the label imbalance problem. In…

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…

Graph link prediction has long been a central problem in graph representation learning in both network analysis and generative modeling. Recent progress in deep learning has introduced increasingly sophisticated architectures for capturing…

Designing structurally stable RNA sequences with specific motifs and other desirable properties is an important challenge in bioinformatics. The potential design space increases exponentially with the length of the RNA to be engineered,…

Deep generative models such as conditional variational autoencoders (CVAEs) have shown great promise for predicting trajectories of surrounding agents in autonomous vehicle planning. State-of-the-art models have achieved remarkable accuracy…

In data-driven drug discovery, designing molecular descriptors is a very important task. Deep generative models such as variational autoencoders (VAEs) offer a potential solution by designing descriptors as probabilistic latent vectors…

Deep generative models are attracting great attention as a new promising approach for molecular design. All models reported so far are based on either variational autoencoder (VAE) or generative adversarial network (GAN). Here we propose a…

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

Graph representation learning is a fundamental research issue in various domains of applications, of which the inductive learning problem is particularly challenging as it requires models to generalize to unseen graph structures during…

Recently, transformers have shown promising performance in learning graph representations. However, there are still some challenges when applying transformers to real-world scenarios due to the fact that deep transformers are hard to train…

Disease-gene prediction (DGP) refers to the computational challenge of predicting associations between genes and diseases. Effective solutions to the DGP problem have the potential to accelerate the therapeutic development pipeline at early…

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…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

Graph representation learning is a fundamental research theme and can be generalized to benefit multiple downstream tasks from the node and link levels to the higher graph level. In practice, it is desirable to develop task-agnostic general…

Representing graph data in a low-dimensional space for subsequent tasks is the purpose of attributed graph embedding. Most existing neural network approaches learn latent representations by minimizing reconstruction errors. Rare work…

Neural networks are used for channel decoding, channel detection, channel evaluation, and resource management in multi-input and multi-output (MIMO) wireless communication systems. In this paper, we consider the problem of finding precoding…

Reliable fault detection is an essential requirement for safe and efficient operation of complex mechanical systems in various industrial applications. Despite the abundance of existing approaches and the maturity of the fault detection…