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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…

Machine Learning · Computer Science 2019-06-03 Mariya Popova , Mykhailo Shvets , Junier Oliva , Olexandr Isayev

Graphs Neural Networks (GNNs) demonstrate high-performance on the link prediction (LP) task. However, these models often rely on all dataset samples being drawn from the same distribution. In addition, graph generative models (GGMs) show a…

Machine Learning · Computer Science 2025-07-17 Jay Revolinsky , Harry Shomer , Jiliang Tang

Random graph (RG) models play a central role in the complex networks analysis. They help to understand, control, and predict phenomena occurring, for instance, in social networks, biological networks, the Internet, etc. Despite a large…

Social and Information Networks · Computer Science 2024-03-22 Mikhail Drobyshevskiy , Denis Turdakov

Random intersection graphs have received much interest and been used in diverse applications. They are naturally induced in modeling secure sensor networks under random key predistribution schemes, as well as in modeling the topologies of…

Discrete Mathematics · Computer Science 2015-04-14 Jun Zhao , Osman Yağan , Virgil Gligor

The integration of knowledge graphs and graph machine learning (GML) in genomic data analysis offers several opportunities for understanding complex genetic relationships, especially at the RNA level. We present a comprehensive approach for…

Artificial Intelligence · Computer Science 2024-08-06 Shivika Prasanna , Ajay Kumar , Deepthi Rao , Eduardo Simoes , Praveen Rao

Discovering the underlying structures present in large real world graphs is a fundamental scientific problem. In this paper we show that a graph's clique tree can be used to extract a hyperedge replacement grammar. If we store an ordering…

Social and Information Networks · Computer Science 2016-08-11 Salvador Aguiñaga , Rodrigo Palacios , David Chiang , Tim Weninger

How can we enhance the node features acquired from Pretrained Models (PMs) to better suit downstream graph learning tasks? Graph Neural Networks (GNNs) have become the state-of-the-art approach for many high-impact, real-world graph…

Machine Learning · Computer Science 2025-04-01 Jing Zhu , Xiang Song , Vassilis N. Ioannidis , Danai Koutra , Christos Faloutsos

Graph representation learning (a.k.a. network embedding) is a significant topic of network analysis, due to its effectiveness to support various graph inference tasks. In this paper, we study the representation learning with multiple…

Social and Information Networks · Computer Science 2023-05-17 Meng Qin

Uniform sampling from graphical realizations of a given degree sequence is a fundamental component in simulation-based measurements of network observables, with applications ranging from epidemics, through social networks to Internet…

Physics and Society · Physics 2010-04-14 Charo I. Del Genio , Hyunju Kim , Zoltan Toroczkai , Kevin E. Bassler

The growing availability of network data and of scientific interest in distributed systems has led to the rapid development of statistical models of network structure. Typically, however, these are models for the entire network, while the…

Statistics Theory · Mathematics 2022-03-18 Cosma Rohilla Shalizi , Alessandro Rinaldo

Graphs are mathematical tools that can be used to represent complex real-world interconnected systems, such as financial markets and social networks. Hence, machine learning (ML) over graphs has attracted significant attention recently.…

Machine Learning · Computer Science 2023-10-24 O. Deniz Kose , Yanning Shen , Gonzalo Mateos

Existing methods for evaluating graph generative models primarily rely on Maximum Mean Discrepancy (MMD) metrics based on graph descriptors. While these metrics can rank generative models, they do not provide an absolute measure of…

Machine Learning · Computer Science 2026-03-18 Markus Krimmel , Philip Hartout , Karsten Borgwardt , Dexiong Chen

With the rapid development of web services, large amounts of time series data are generated and accumulated across various domains such as finance, healthcare, and online platforms. As such data often co-evolves with multiple variables…

Machine Learning · Computer Science 2026-02-10 Shingo Higashiguchi , Koki Kawabata , Yasuko Matsubara , Yasushi Sakurai

Graph neural networks (GNNs) enable the analysis of graphs using deep learning, with promising results in capturing structured information in graphs. This paper focuses on creating a small graph to represent the original graph, so that GNNs…

Machine Learning · Computer Science 2022-06-29 Mengyang Liu , Shanchuan Li , Xinshi Chen , Le Song

Deep generative models have recently made a remarkable progress in capturing complex probability distributions over graphs. However, they are intractable and thus unable to answer even the most basic probabilistic inference queries without…

Machine Learning · Computer Science 2024-08-20 Milan Papež , Martin Rektoris , Václav Šmídl , Tomáš Pevný

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Machine Learning · Statistics 2022-11-22 Chen Xu , Xiuyuan Cheng , Yao Xie

Large graphs can be found in a wide array of scientific fields ranging from sociology and biology to scientometrics and computer science. Their analysis is by no means a trivial task due to their sheer size and complex structure. Such…

Social and Information Networks · Computer Science 2017-02-24 Georgios Drakopoulos , Stavros Kontopoulos , Christos Makris , Vasileios Megalooikonomou

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…

Machine Learning · Computer Science 2024-07-17 Hongyang Chen , Can Xu , Lingyu Zheng , Qiang Zhang , Xuemin Lin

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…

Machine Learning · Computer Science 2023-06-01 Mahdi Karami , Jun Luo

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different…

Machine Learning · Computer Science 2019-11-21 Wenlin Wang , Hongteng Xu , Zhe Gan , Bai Li , Guoyin Wang , Liqun Chen , Qian Yang , Wenqi Wang , Lawrence Carin