相关论文: Decoding Molecular Graph Embeddings with Reinforce…

Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent…

Unsupervised/self-supervised pre-training methods for graph representation learning have recently attracted increasing research interests, and they are shown to be able to generalize to various downstream applications. Yet, the adversarial…

Graph-structured data is integral to many applications, prompting the development of various graph representation methods. Graph autoencoders (GAEs), in particular, reconstruct graph structures from node embeddings. Current GAE models…

In this work, we study value function approximation in reinforcement learning (RL) problems with high dimensional state or action spaces via a generalized version of representation policy iteration (RPI). We consider the limitations of…

We present VAEL, a neuro-symbolic generative model integrating variational autoencoders (VAE) with the reasoning capabilities of probabilistic logic (L) programming. Besides standard latent subsymbolic variables, our model exploits a…

Current deep learning-based manifold learning algorithms such as the variational autoencoder (VAE) require fully sampled data to learn the probability density of real-world datasets. Once learned, the density can be used for a variety of…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…

Density estimation, compression and data generation are crucial tasks in artificial intelligence. Variational Auto-Encoders (VAEs) constitute a single framework to achieve these goals. Here, we present a novel class of generative models,…

Does a Variational AutoEncoder (VAE) consistently encode typical samples generated from its decoder? This paper shows that the perhaps surprising answer to this question is `No'; a (nominally trained) VAE does not necessarily amortize…

Graphs have been widely used to represent complex data in many applications. Efficient and effective analysis of graphs is important for graph-based applications. However, most graph analysis tasks are combinatorial optimization (CO)…

Recommending appropriate tags to items can facilitate content organization, retrieval, consumption and other applications, where hybrid tag recommender systems have been utilized to integrate collaborative information and content…

With the explosion of graph-structured data, link prediction has emerged as an increasingly important task. Embedding methods for link prediction utilize neural networks to generate node embeddings, which are subsequently employed to…

Variational autoencoders (VAEs) are a popular generative model used to approximate distributions. The encoder part of the VAE is used in amortized learning of latent variables, producing a latent representation for data samples. Recently,…

Recent machine learning methods make it possible to model potential energy of atomic configurations with chemical-level accuracy (as calculated from ab-initio calculations) and at speeds suitable for molecular dynam- ics simulation. Best…

The graph colouring problem consists of assigning labels, or colours, to the vertices of a graph such that no two adjacent vertices share the same colour. In this work we investigate whether deep reinforcement learning can be used to…

The generation of drug-like molecules is crucial for drug design. Existing reinforcement learning (RL) methods often overlook structural information. However, feature engineering-based methods usually merely focus on binding affinity…

Tiered latent representations and latent spaces for molecular graphs provide a simple but effective way to explicitly represent and utilize groups (e.g., functional groups), which consist of the atom (node) tier, the group tier and the…

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…

Machine learning methods often need a large amount of labeled training data. Since the training data is assumed to be the ground truth, outliers can severely degrade learned representations and performance of trained models. Here we apply…

Variational Autoencoder (VAE), a simple and effective deep generative model, has led to a number of impressive empirical successes and spawned many advanced variants and theoretical investigations. However, recent studies demonstrate that,…