Related papers: Overcoming Order in Autoregressive Graph Generatio…

Conditional graph generation tasks involve training a model to generate a graph given a set of input conditions. Many previous studies employ autoregressive models to incrementally generate graph components such as nodes and edges. However,…

A graph generative model defines a distribution over graphs. One type of generative model is constructed by autoregressive neural networks, which sequentially add nodes and edges to generate a graph. However, the likelihood of a graph under…

Generating graph structures is a challenging problem due to the diverse representations and complex dependencies among nodes. In this paper, we introduce Graph Variational Recurrent Neural Network (GraphVRNN), a probabilistic autoregressive…

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

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…

How to properly model graphs is a long-existing and important problem in NLP area, where several popular types of graphs are knowledge graphs, semantic graphs and dependency graphs. Comparing with other data structures, such as sequences…

We propose a new family of efficient and expressive deep generative models of graphs, called Graph Recurrent Attention Networks (GRANs). Our model generates graphs one block of nodes and associated edges at a time. The block size and…

Graph generation with Machine Learning is an open problem with applications in various research fields. In this work, we propose to cast the generative process of a graph into a sequential one, relying on a node ordering procedure. We use…

Recurrent Neural Networks (RNNs) are among the most successful machine learning models for sequence modelling, but tend to suffer from an exponential increase in the number of parameters when dealing with large multidimensional data. To…

Recurrent neural networks (RNN) are popular for many computer vision tasks, including multi-label classification. Since RNNs produce sequential outputs, labels need to be ordered for the multi-label classification task. Current approaches…

The era of data deluge has sparked the interest in graph-based learning methods in a number of disciplines such as sociology, biology, neuroscience, or engineering. In this paper, we introduce a graph recurrent neural network (GRNN) for…

Subgraph matching is a fundamental problem in various fields that use graph structured data. Subgraph matching algorithms enumerate all isomorphic embeddings of a query graph q in a data graph G. An important branch of matching algorithms…

Probabilistic graphical models provide a powerful tool to describe complex statistical structure, with many real-world applications in science and engineering from controlling robotic arms to understanding neuronal computations. A major…

Graph Neural Networks (GNNs) have achieved impressive performance in graph-related tasks. However, they suffer from poor generalization on out-of-distribution (OOD) data, as they tend to learn spurious correlations. Such correlations…

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

The graph coloring problem asks for an assignment of the minimum number of distinct colors to vertices in an undirected graph with the constraint that no pair of adjacent vertices share the same color. The problem is a thoroughly studied…

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be…

The complicated syntax structure of natural language is hard to be explicitly modeled by sequence-based models. Graph is a natural structure to describe the complicated relation between tokens. The recent advance in Graph Neural Networks…

Graph Neural Networks (GNNs) show promising results for graph tasks. However, existing GNNs' generalization ability will degrade when there exist distribution shifts between testing and training graph data. The cardinal impetus underlying…