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Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…

Machine Learning · Computer Science 2021-01-06 Haoyan Xu , Ziheng Duan , Jie Feng , Runjian Chen , Qianru Zhang , Zhongbin Xu , Yueyang Wang

The graph isomorphism problem has a long history in mathematics and computer science, with applications in computational chemistry and biology, and it is believed to be neither solvable in polynomial time nor NP-complete. E. Luks proposed…

Discrete Mathematics · Computer Science 2012-09-06 Adria Alcala Mena , Francesc Rossello

At the core of high throughput DNA sequencing platforms lies a bio-physical surface process that results in a random geometry of clusters of homogenous short DNA fragments typically hundreds of base pairs long - bridge amplification. The…

Genomics · Quantitative Biology 2015-08-13 Eliza O'Reilly , Francois Baccelli , Gustavo de Veciana , Haris Vikalo

Graph signal processing (GSP) studies signals that live on irregular data kernels described by graphs. One fundamental problem in GSP is sampling---from which subset of graph nodes to collect samples in order to reconstruct a bandlimited…

Signal Processing · Electrical Eng. & Systems 2018-12-05 Fen Wang , Yongchao Wang , Gene Cheung

Single-cell sequencing has a significant role to explore biological processes such as embryonic development, cancer evolution, and cell differentiation. These biological properties can be presented by a two-dimensional scatter plot.…

Genomics · Quantitative Biology 2021-10-19 Ziyi Liu , Minghui Liao , Fulin luo , Bo Du

Neural forecasting of spatiotemporal time series drives both research and industrial innovation in several relevant application domains. Graph neural networks (GNNs) are often the core component of the forecasting architecture. However, in…

Machine Learning · Computer Science 2023-02-21 Andrea Cini , Ivan Marisca , Filippo Maria Bianchi , Cesare Alippi

Until recently, transcriptomics was limited to bulk RNA sequencing, obscuring the underlying expression patterns of individual cells in favor of a global average. Thanks to technological advances, we can now profile gene expression across…

Quantitative Methods · Quantitative Biology 2018-11-30 Miriam Shiffman , William T. Stephenson , Geoffrey Schiebinger , Jonathan Huggins , Trevor Campbell , Aviv Regev , Tamara Broderick

We consider the problem of matrix completion with graphs as side information depicting the interrelations between variables. The key challenge lies in leveraging the similarity structure of the graph to enhance matrix recovery. Existing…

Machine Learning · Computer Science 2025-02-13 Yao Wang , Yiyang Yang , Kaidong Wang , Shanxing Gao , Xiuwu Liao

Message passing Graph Neural Networks (GNNs) are known to be limited in expressive power by the 1-WL color-refinement test for graph isomorphism. Other more expressive models either are computationally expensive or need preprocessing to…

Machine Learning · Computer Science 2024-02-01 Mohammed Haroon Dupty , Yanfei Dong , Wee Sun Lee

RNA molecules are known to form complex secondary structures including pseudoknots. A systematic framework for the enumeration, classification and prediction of secondary structures is critical to determine the biological significance of…

Biomolecules · Quantitative Biology 2025-12-24 Rayan Ibrahim , Allison H. Moore

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves…

Optimization and Control · Mathematics 2023-10-13 Shiqiang Zhang , Juan S. Campos , Christian Feldmann , David Walz , Frederik Sandfort , Miriam Mathea , Calvin Tsay , Ruth Misener

Dual graphs have been applied to model RNA secondary structures with pseudoknots, or intertwined base pairs. In previous works, a linear-time algorithm was introduced to partition dual graphs into maximally connected components called…

Biomolecules · Quantitative Biology 2021-09-09 Louis Petingi

Conventional image retrieval techniques for Structure-from-Motion (SfM) suffer from the limit of effectively recognizing repetitive patterns and cannot guarantee to create just enough match pairs with high precision and high recall. In this…

Computer Vision and Pattern Recognition · Computer Science 2020-09-18 Shen Yan , Yang Pen , Shiming Lai , Yu Liu , Maojun Zhang

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…

Machine Learning · Computer Science 2022-06-06 Yanping Zheng , Hanzhi Wang , Zhewei Wei , Jiajun Liu , Sibo Wang

We propose a novel benchmarking methodology for graph neural networks (GNNs) based on the graph alignment problem, a combinatorial optimization task that generalizes graph isomorphism by aligning two unlabeled graphs to maximize overlapping…

Machine Learning · Computer Science 2025-05-20 Adrien Lagesse , Marc Lelarge

The problem of reconstructing and identifying intracellular protein signaling and biochemical networks is of critical importance in biology today. We sought to develop a mathematical approach to this problem using, as a test case, one of…

Data Analysis, Statistics and Probability · Physics 2012-06-15 D. Napoletani , T. Sauer , D. C. Struppa , E. Petricoin , L. Liotta

The subgraph enumeration problem asks us to find all subgraphs of a target graph that are isomorphic to a given pattern graph. Determining whether even one such isomorphic subgraph exists is NP-complete---and therefore finding all such…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-05-29 Raphael Kimmig , Henning Meyerhenke , Darren Strash

Link prediction on graphs is a fundamental problem. Subgraph representation learning approaches (SGRLs), by transforming link prediction to graph classification on the subgraphs around the links, have achieved state-of-the-art performance…

Machine Learning · Computer Science 2024-10-21 Paul Louis , Shweta Ann Jacob , Amirali Salehi-Abari

Graph Neural Networks (GNNs) have demonstrated significant achievements in processing graph data, yet scalability remains a substantial challenge. To address this, numerous graph coarsening methods have been developed. However, most…

Machine Learning · Computer Science 2024-12-19 Shuyin Xia , Xinjun Ma , Zhiyuan Liu , Cheng Liu , Sen Zhao , Guoyin Wang

Graph-structured data is ubiquitous in practice and often processed using graph neural networks (GNNs). With the adoption of recent laws ensuring the ``right to be forgotten'', the problem of graph data removal has become of significant…

Machine Learning · Computer Science 2022-11-01 Eli Chien , Chao Pan , Olgica Milenkovic
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