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Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Machine Learning · Statistics 2016-08-26 Steven Kearnes , Kevin McCloskey , Marc Berndl , Vijay Pande , Patrick Riley

Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for…

Machine Learning · Computer Science 2024-08-09 Erfaneh Mahmoudzadeh , Parmis Naddaf , Kiarash Zahirnia , Oliver Schulte

Pathogen identification is pivotal in diagnosing, treating, and preventing diseases, crucial for controlling infections and safeguarding public health. Traditional alignment-based methods, though widely used, are computationally intense and…

Computation and Language · Computer Science 2024-06-21 Sajib Acharjee Dip , Uddip Acharjee Shuvo , Tran Chau , Haoqiu Song , Petra Choi , Xuan Wang , Liqing Zhang

We present a data structure called a history graph that offers a practical basis for the analysis of genome evolution. It conceptually simplifies the study of parsimonious evolutionary histories by representing both substitutions and double…

Genomics · Quantitative Biology 2014-05-13 Benedict Paten , Daniel R. Zerbino , Glenn Hickey , David Haussler

The microbiome constitutes a complex microbial ecology of interacting components that regulates important pathways in the host. Measurements of microbial abundances are key to learning the intricate network of interactions amongst microbes.…

Methodology · Statistics 2024-06-17 Veronica Vinciotti , Ernst Wit , Francisco Richter

Plastid genomes (plastomes) of angiosperms are of great interest among biologists. High-throughput sequencing is making many such genomes accessible, increasing the need for tools to perform rapid comparative analysis. This exploratory…

Genomics · Quantitative Biology 2023-10-31 Richa Jayanti , Andrew Kim , Sean Pham , Athreya Raghavan , Anish Sharma , Manoj P. Samanta

We now need more than ever to make genome analysis more intelligent. We need to read, analyze, and interpret our genomes not only quickly, but also accurately and efficiently enough to scale the analysis to population level. There currently…

Diabetes is a worldwide health issue affecting millions of people. Machine learning methods have shown promising results in improving diabetes prediction, particularly through the analysis of diverse data types, namely gene expression data.…

Machine Learning · Computer Science 2024-04-24 Rita T. Sousa , Heiko Paulheim

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…

Machine Learning · Computer Science 2026-05-29 James Sargant , Seyedeh Ava Razi Razavi , Renata Dividino , Sheridan Houghten

Pathway Tools is a bioinformatics software environment with a broad set of capabilities. The software provides genome-informatics tools such as a genome browser, sequence alignments, a genome-variant analyzer, and comparative-genomics…

Variant calling is a fundamental task in genomic research, essential for detecting genetic variations such as single nucleotide polymorphisms (SNPs) and insertions or deletions (indels). This paper presents an enhancement to DeepChem, a…

Quantitative Methods · Quantitative Biology 2025-07-29 Ankita Vaishnobi Bisoi , Shreyas V , Jose Siguenza , Bharath Ramsundar

How can we identify causal genetic mechanisms that govern bacterial traits? Initial efforts entrusting machine learning models to handle the task of predicting phenotype from genotype return high accuracy scores. However, attempts to…

Genomics · Quantitative Biology 2025-02-12 Tamsin James , Ben Williamson , Peter Tino , Nicole Wheeler

Predicting genetic mutations from whole slide images is indispensable for cancer diagnosis. However, existing work training multiple binary classification models faces two challenges: (a) Training multiple binary classifiers is inefficient…

Computer Vision and Pattern Recognition · Computer Science 2024-06-06 Gexin Huang , Chenfei Wu , Mingjie Li , Xiaojun Chang , Ling Chen , Ying Sun , Shen Zhao , Xiaodan Liang , Liang Lin

Mapping human genetic variation is fundamentally interesting in fields such as anthropology and forensic inference. At the same time patterns of genetic diversity confound efforts to determine the genetic basis of complex disease. Due to…

Applications · Statistics 2010-07-13 Ann B. Lee , Diana Luca , Kathryn Roeder

In medical sciences, a biomarker is "a characteristic that is objectively measured and evaluated as an indicator of normal biological processes, pathogenic processes, or pharmacologic responses to a therapeutic intervention". Molecular…

Quantitative Methods · Quantitative Biology 2015-08-03 Frederico G. C. Arnoldi , Rodrigo F. Rodrigues , Celio L. Silva

Graphs are quickly emerging as a leading abstraction for the representation of data. One important application domain originates from an emerging discipline called "connectomics". Connectomics studies the brain as a graph; vertices…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Directed acyclic graphs are the basic representation of the structure underlying Bayesian networks, which represent multivariate probability distributions. In many practical applications, such as the reverse engineering of gene regulatory…

Computation · Statistics 2013-11-15 Jack Kuipers , Giusi Moffa

One of the important questions in biological evolution is to know if certain changes along protein coding genes have contributed to the adaptation of species. This problem is known to be biologically complex and computationally very…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-03-15 Sébastien Moretti , Riccardo Murri , Sergio Maffioletti , Arnold Kuzniar , Briséïs Castella , Nicolas Salamin , Marc Robinson-Rechavi , Heinz Stockinger

The integration of deep learning approaches in biomedical research has been transformative, enabling breakthroughs in various applications. Despite these strides, its application in protein inference is impeded by the scarcity of…

Machine Learning · Computer Science 2026-05-07 Zheng Ma , Jiazhen Chen , Lei Xin , Ali Ghodsi
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