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We consider the problem of molecular graph generation using deep models. While graphs are discrete, most existing methods use continuous latent variables, resulting in inaccurate modeling of discrete graph structures. In this work, we…

Real networks exhibit nontrivial topological features such as heavy-tailed degree distribution, high clustering, and small-worldness. Researchers have developed several generative models for synthesizing artificial networks that are…

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Generative models for graphs are increasingly becoming a popular tool for researchers to generate realistic approximations of graphs. While in the past, focus was on generating graphs which follow general laws, such as the power law for…

Non-parametric approaches for analyzing network data based on exchangeable graph models (ExGM) have recently gained interest. The key object that defines an ExGM is often referred to as a graphon. This non-parametric perspective on network…

Graphs are used in many disciplines to model the relationships that exist between objects in a complex discrete system. Researchers may wish to compare a network of interest to a "typical" graph from a family (or ensemble) of graphs which…

The problem of labeled graph generation is gaining attention in the Deep Learning community. The task is challenging due to the sparse and discrete nature of graph spaces. Several approaches have been proposed in the literature, most of…

We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Recently there has been increasing interest in developing and deploying deep graph learning algorithms for many tasks, such as fraud detection and recommender systems. Albeit, there is a limited number of publicly available graph-structured…

In general, to draw robust conclusions from a dataset, all the analyzed population must be represented on said dataset. Having a dataset that does not fulfill this condition normally leads to selection bias. Additionally, graphs have been…

Generative methods for graphs need to be sufficiently flexible to model complex dependencies between sets of nodes. At the same time, the generated graphs need to satisfy domain-dependent feasibility conditions, that is, they should not…

In real world domains, most graphs naturally exhibit a hierarchical structure. However, data-driven graph generation is yet to effectively capture such structures. To address this, we propose a novel approach that recursively generates…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Gradient estimation -- approximating the gradient of an expectation with respect to the parameters of a distribution -- is central to the solution of many machine learning problems. However, when the distribution is discrete, most common…

Graph generation has emerged as a crucial task in machine learning, with significant challenges in generating graphs that accurately reflect specific properties. Existing methods often fall short in efficiently addressing this need as they…

In this paper, we propose Continuous Graph Flow, a generative continuous flow based method that aims to model complex distributions of graph-structured data. Once learned, the model can be applied to an arbitrary graph, defining a…

We propose and analyse a novel nonparametric goodness of fit testing procedure for exchangeable exponential random graph models (ERGMs) when a single network realisation is observed. The test determines how likely it is that the observation…

Deep generative models are proficient in generating realistic data but struggle with producing rare samples in low density regions due to their scarcity of training datasets and the mode collapse problem. While recent methods aim to improve…

Graph generative models become increasingly effective for data distribution approximation and data augmentation. While they have aroused public concerns about their malicious misuses or misinformation broadcasts, just as what Deepfake…