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Subgraph isomorphism counting is known as #P-complete and requires exponential time to find the accurate solution. Utilizing representation learning has been shown as a promising direction to represent substructures and approximate the…

Machine Learning · Computer Science 2024-05-14 Xin Liu , Weiqi Wang , Jiaxin Bai , Yangqiu Song

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

Computational Engineering, Finance, and Science · Computer Science 2023-12-07 Shiqiang Zhang , Juan S. Campos , Christian Feldmann , Frederik Sandfort , Miriam Mathea , Ruth Misener

Grid diagrams with their relatively simple mathematical formalism provide a convenient way to generate and model projections of various knots. It has been an open question whether these 2D diagrams can be used to model a complex 3D process…

Biomolecules · Quantitative Biology 2019-09-16 Agnese Barbensi , Daniele Celoria , Heather A. Harrington , Andrzej Stasiak , Dorothy Buck

Gene interaction graphs aim to capture various relationships between genes and represent decades of biology research. When trying to make predictions from genomic data, those graphs could be used to overcome the curse of dimensionality by…

Recently a variety of methods have been developed to encode graphs into low-dimensional vectors that can be easily exploited by machine learning algorithms. The majority of these methods start by embedding the graph nodes into a…

Machine Learning · Computer Science 2018-09-13 Yu Jin , Joseph F. JaJa

This paper presents a novel graph-based kernel learning approach for connectome analysis. Specifically, we demonstrate how to leverage the naturally available structure within the graph representation to encode prior knowledge in the…

Image and Video Processing · Electrical Eng. & Systems 2022-02-23 Jun Yu , Zhaoming Kong , Aditya Kendre , Hao Peng , Carl Yang , Lichao Sun , Alex Leow , Lifang He

Random graph models are frequently used as a controllable and versatile data source for experimental campaigns in various research fields. Generating such data-sets at scale is a non-trivial task as it requires design decisions typically…

Data Structures and Algorithms · Computer Science 2020-03-03 Manuel Penschuck , Ulrik Brandes , Michael Hamann , Sebastian Lamm , Ulrich Meyer , Ilya Safro , Peter Sanders , Christian Schulz

Graph Convolutional Networks (GCNs) have recently been shown to be quite successful in modeling graph-structured data. However, the primary focus has been on handling simple undirected graphs. Multi-relational graphs are a more general and…

Machine Learning · Computer Science 2020-01-22 Shikhar Vashishth , Soumya Sanyal , Vikram Nitin , Partha Talukdar

Multiplex networks are collections of networks with identical nodes but distinct layers of edges. They are genuine representations for a large variety of real systems whose elements interact in multiple fashions or flavors. However,…

Physics and Society · Physics 2024-02-27 Daniel Kaiser , Siddharth Patwardhan , Minsuk Kim , Filippo Radicchi

Representation learning for graphs enables the application of standard machine learning algorithms and data analysis tools to graph data. Replacing discrete unordered objects such as graph nodes by real-valued vectors is at the heart of…

Machine Learning · Computer Science 2021-02-10 Konstantin Kutzkov

For a genomically unstable cancer, a single tumour biopsy will often contain a mixture of competing tumour clones. These tumour clones frequently differ with respect to their genomic content (copy number of each gene) and structure (order…

Genomics · Quantitative Biology 2015-04-28 Andrew McPherson , Andrew Roth , Gavin Ha , Sohrab P. Shah , Cedric Chauve , S. Cenk Sahinalp

Population-scale pangenome analysis increasingly requires representations that unify single-nucleotide and structural variation while remaining scalable across large cohorts. Existing formats are typically sequence-centric, path-centric, or…

Genomics · Quantitative Biology 2026-02-12 Roberto Garrone

In real life, it is always an urge to reach our goal in minimum effort i.e., it should have a minimum constrained path. The path may be shortest route in practical life, either physical or electronic medium. The scenario is to represents…

Neural and Evolutionary Computing · Computer Science 2014-01-14 Sounak Sadhukhan , Samar Sen Sarma

The de novo assembly of large, complex genomes is a significant challenge with currently available DNA sequencing technology. While many de novo assembly software packages are available, comparatively little attention has been paid to…

Genomics · Quantitative Biology 2013-07-31 Jared T. Simpson

While linear mixed model (LMM) has shown a competitive performance in correcting spurious associations raised by population stratification, family structures, and cryptic relatedness, more challenges are still to be addressed regarding the…

Machine Learning · Computer Science 2023-02-15 Wenting Ye , Xiang Liu , Tianwei Yue , Wenping Wang

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Machine Learning · Computer Science 2025-05-28 Daniil A. Boiko , Thiago Reschützegger , Benjamin Sanchez-Lengeling , Samuel M. Blau , Gabe Gomes

Repetitive DNA (repeats) poses significant challenges for accurate and efficient genome assembly and sequence alignment. This is particularly true for metagenomic data, where genome dynamics such as horizontal gene transfer, gene…

Machine Learning · Computer Science 2024-02-15 Ali Azizpour , Advait Balaji , Todd J. Treangen , Santiago Segarra

Polygon representation learning is essential for diverse applications, encompassing tasks such as shape coding, building pattern classification, and geographic question answering. While recent years have seen considerable advancements in…

Computer Vision and Pattern Recognition · Computer Science 2025-04-10 Dazhou Yu , Yuntong Hu , Yun Li , Liang Zhao

Within biology, it is of interest to construct DNA complexes of a certain shape. These complexes can be represented through graph theory, using edges to model strands of DNA joined at junctions, represented by vertices. Because guided…

Multiple sequence alignment is a key process in today's biology, and finding a relevant alignment of several sequences is much more challenging than just optimizing some improbable evaluation functions. Our approach for addressing multiple…

Quantitative Methods · Quantitative Biology 2008-12-18 Frédéric Guinand , Yoann Pigné