相关论文: GraphDF: A Discrete Flow Model for Molecular Graph…

This work is concerned with the prime factor decomposition (PFD) of strong product graphs. A new quasi-linear time algorithm for the PFD with respect to the strong product for arbitrary, finite, connected, undirected graphs is derived.…

In this paper we analyse and improve integer discrete flows for lossless compression. Integer discrete flows are a recently proposed class of models that learn invertible transformations for integer-valued random variables. Their discrete…

Graph generation is an important area in network science. Traditional approaches focus on replicating specific properties of real-world graphs, such as small diameters or power-law degree distributions. Recent advancements in deep learning,…

We introduce graph normalizing flows: a new, reversible graph neural network model for prediction and generation. On supervised tasks, graph normalizing flows perform similarly to message passing neural networks, but at a significantly…

Graph generation is a critical task across scientific domains. Existing methods fall broadly into two categories: autoregressive models, which iteratively expand graphs, and one-shot models, such as diffusion, which generate the full graph…

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…

Given a set of graphs from some unknown family, we want to generate new graphs from that family. Recent methods use diffusion on either graph embeddings or the discrete space of nodes and edges. However, simple changes to embeddings (say,…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…

Protein inverse folding aims to identify viable amino acid sequences that can fold into given protein structures, enabling the design of novel proteins with desired functions for applications in drug discovery, enzyme engineering, and…

Modern approaches for learning on dynamic graphs have adopted the use of batches instead of applying updates one by one. The use of batches allows these techniques to become helpful in streaming scenarios where updates to graphs are…

Machine learning methods on graphs have proven useful in many applications due to their ability to handle generally structured data. The framework of Gaussian Markov Random Fields (GMRFs) provides a principled way to define Gaussian models…

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

We study the problem of generating graph signals from unknown distributions defined over given graphs, relevant to domains such as recommender systems or sensor networks. Our approach builds on generative diffusion models, which are well…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

This paper proposes a new eXplanation framework, called OrphicX, for generating causal explanations for any graph neural networks (GNNs) based on learned latent causal factors. Specifically, we construct a distinct generative model and…

The recent deep generative models for static graphs that are now being actively developed have achieved significant success in areas such as molecule design. However, many real-world problems involve temporal graphs whose topology and…

Graphon is a nonparametric model that generates graphs with arbitrary sizes and can be induced from graphs easily. Based on this model, we propose a novel algorithmic framework called \textit{graphon autoencoder} to build an interpretable…

Graph generation is a fundamental task with wide applications in modeling complex systems. Although existing methods align the spectrum or degree profile of the target graph, they often ignore the geometry induced by eigenvectors and the…

Data generation is a fundamental research problem in data management due to its diverse use cases, ranging from testing database engines to data-specific applications. However, real-world entities often involve complex interactions that…

Deep generative models (DGMs) have recently demonstrated remarkable success in capturing complex probability distributions over graphs. Although their excellent performance is attributed to powerful and scalable deep neural networks, it is,…