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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…

机器学习 · 统计学 2021-05-28 Pietro Bongini , Monica Bianchini , Franco Scarselli

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the…

机器学习 · 计算机科学 2022-10-06 Xiaojie Guo , Liang Zhao

Graph Neural Networks (GNNs) require a large number of labeled graph samples to obtain good performance on the graph classification task. The performance of GNNs degrades significantly as the number of labeled graph samples decreases. To…

机器学习 · 计算机科学 2023-09-20 Abdullah Alchihabi , Yuhong Guo

Generative network models play an important role in algorithm development, scaling studies, network analysis, and realistic system benchmarks for graph data sets. The commonly used graph-based benchmark model R-MAT has some drawbacks…

数据结构与算法 · 计算机科学 2016-07-01 Moritz von Looz , Mustafa Özdayi , Sören Laue , Henning Meyerhenke

Stein Variational Gradient Descent (SVGD) is a highly efficient method to sample from an unnormalized probability distribution. However, the SVGD update relies on gradients of the log-density, which may not always be available. Existing…

机器学习 · 计算机科学 2026-03-13 Cornelius V. Braun , Robert T. Lange , Marc Toussaint

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…

机器学习 · 计算机科学 2021-06-01 Hongteng Xu , Peilin Zhao , Junzhou Huang , Dixin Luo

Graph Neural Networks (GNNs) have been widely used for modeling graph-structured data. With the development of numerous GNN variants, recent years have witnessed groundbreaking results in improving the scalability of GNNs to work on static…

机器学习 · 计算机科学 2022-06-06 Yanping Zheng , Hanzhi Wang , Zhewei Wei , Jiajun Liu , Sibo Wang

Generating realistic graph-structured data is challenging due to discrete connectivity, varying graph sizes, and class-specific structural patterns. Recent Generative Adversarial Networks (GAN)-based graph generation methods improve edge…

机器学习 · 计算机科学 2026-05-29 James Sargant , Seyedeh Ava Razi Razavi , Renata Dividino , Sheridan Houghten

This paper explores the problem of generative modeling, aiming to simulate diverse examples from an unknown distribution based on observed examples. While recent studies have focused on quantifying the statistical precision of popular…

统计理论 · 数学 2024-06-07 Elen Vardanyan , Sona Hunanyan , Tigran Galstyan , Arshak Minasyan , Arnak Dalalyan

In this paper we consider the problem of learning undirected graphical models from data generated according to the Glauber dynamics. The Glauber dynamics is a Markov chain that sequentially updates individual nodes (variables) in a…

机器学习 · 计算机科学 2014-12-02 Guy Bresler , David Gamarnik , Devavrat Shah

A graphical model is a structured representation of the data generating process. The traditional method to reason over random variables is to perform inference in this graphical model. However, in many cases the generating process is only a…

机器学习 · 统计学 2019-10-31 Victor Garcia Satorras , Zeynep Akata , Max Welling

Modeling and generating graphs is fundamental for studying networks in biology, engineering, and social sciences. However, modeling complex distributions over graphs and then efficiently sampling from these distributions is challenging due…

机器学习 · 计算机科学 2018-06-26 Jiaxuan You , Rex Ying , Xiang Ren , William L. Hamilton , Jure Leskovec

We propose NetGAN - the first implicit generative model for graphs able to mimic real-world networks. We pose the problem of graph generation as learning the distribution of biased random walks over the input graph. The proposed model is…

机器学习 · 统计学 2019-03-29 Aleksandar Bojchevski , Oleksandr Shchur , Daniel Zügner , Stephan Günnemann

We propose a novel model for generating graphs similar to a given example graph. Unlike standard approaches that compute features of graphs in Euclidean space, our approach obtains features on a surface of a hypersphere. We then utilize a…

社会与信息网络 · 计算机科学 2011-05-20 Dalton Lunga , Sergey Kirshner

There are two types of deep generative models: explicit and implicit. The former defines an explicit density form that allows likelihood inference; while the latter targets a flexible transformation from random noise to generated samples.…

机器学习 · 计算机科学 2021-10-27 Qitian Wu , Rui Gao , Hongyuan Zha

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

机器学习 · 统计学 2022-09-28 Nicola De Cao , Thomas Kipf

Being the most cutting-edge generative methods, diffusion methods have shown great advances in wide generation tasks. Among them, graph generation attracts significant research attention for its broad application in real life. In our…

机器学习 · 计算机科学 2024-07-17 Hongyang Chen , Can Xu , Lingyu Zheng , Qiang Zhang , Xuemin Lin

Diffusion-based generative graph models have been proven effective in generating high-quality small graphs. However, they need to be more scalable for generating large graphs containing thousands of nodes desiring graph statistics. In this…

机器学习 · 计算机科学 2023-06-01 Xiaohui Chen , Jiaxing He , Xu Han , Li-Ping Liu

In most domains of network analysis researchers consider networks that arise in nature with weighted edges. Such networks are routinely dichotomized in the interest of using available methods for statistical inference with networks. The…

统计方法学 · 统计学 2016-11-10 James D. Wilson , Matthew J. Denny , Shankar Bhamidi , Skyler Cranmer , Bruce Desmarais

Inferring objects and their relationships from an image in the form of a scene graph is useful in many applications at the intersection of vision and language. We consider a challenging problem of compositional generalization that emerges…

计算机视觉与模式识别 · 计算机科学 2021-10-04 Boris Knyazev , Harm de Vries , Cătălina Cangea , Graham W. Taylor , Aaron Courville , Eugene Belilovsky