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Evaluating the blood-brain barrier (BBB) permeability of drug molecules is a critical step in brain drug development. Traditional methods for the evaluation require complicated in vitro or in vivo testing. Alternatively, in silico…

Quantitative Methods · Quantitative Biology 2022-04-07 Yan Ding , Xiaoqian Jiang , Yejin Kim

Graph convolutional neural networks (GCNN) have numerous applications in different graph based learning tasks. Although the techniques obtain impressive results, they often fall short in accounting for the uncertainty associated with the…

Machine Learning · Computer Science 2019-11-13 Soumyasundar Pal , Florence Regol , Mark Coates

Assessing the correctness of genome assemblies is an important step in any genome project. Several methods exist, but most are computationally intensive and, in some cases, inappropriate. Here I present baa.pl, a fast and easy-to-use…

Genomics · Quantitative Biology 2014-02-10 Joseph F. Ryan

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Machine Learning · Computer Science 2021-03-25 Yin Fang , Haihong Yang , Xiang Zhuang , Xin Shao , Xiaohui Fan , Huajun Chen

We propose a new algorithm for merging succinct representations of de Bruijn graphs introduced in [Bowe et al. WABI 2012]. Our algorithm is based on the lightweight BWT merging approach by Holt and McMillan [Bionformatics 2014, ACM-BCB…

Data Structures and Algorithms · Computer Science 2020-09-10 Lavinia Egidi , Felipe A. Louza , Giovanni Manzini

Positive and negative association prediction between gene and phenotype helps to illustrate the underlying mechanism of complex traits in organisms. The transcription and regulation activity of specific genes will be adjusted accordingly in…

Machine Learning · Computer Science 2025-03-25 Yiru Pan , Xingyu Ji , Jiaqi You , Lu Li , Zhenping Liu , Xianlong Zhang , Zeyu Zhang , Maojun Wang

De novo genome assembly is challenging in highly repetitive regions; however, reference-guided assemblers often suffer from bias. We propose a framework for pangenome-guided sequence assembly, which can resolve short-read data in complex…

Quantum Physics · Physics 2026-02-11 Josh Cudby , James Bonfield , Chenxi Zhou , Richard Durbin , Sergii Strelchuk

Motivation: Data volumes generated by next-generation sequencing technolo- gies is now a major concern, both for storage and transmission. This triggered the need for more efficient methods than general purpose compression tools, such as…

Data Structures and Algorithms · Computer Science 2014-12-19 Gaëtan Benoit , Claire Lemaitre , Dominique Lavenier , Guillaume Rizk

Gaussian Boson Sampling (GBS) is a quantum computing concept based on drawing samples from a multimode nonclassical Gaussian state using photon-number resolving detectors. It was initially posed as a near-term approach aiming to achieve…

Quantum Physics · Physics 2022-06-22 S. Sempere-Llagostera , R. B. Patel , I. A. Walmsley , W. S. Kolthammer

Motivations Short-read accuracy is important for downstream analyses such as genome assembly and hybrid long-read correction. Despite much work on short-read correction, present-day correctors either do not scale well on large data sets or…

Data Structures and Algorithms · Computer Science 2020-04-08 Antoine Limasset , Jean-Francois Flot , Pierre Peterlongo

Accurate variant descriptions are of paramount importance in the field of genomics. The domain is confronted with increasingly complex variants, e.g., combinations of multiple indels, making it challenging to generate proper variant…

Genomics · Quantitative Biology 2025-12-10 Mark A. Santcroos , Walter A. Kosters , Mihai Lefter , Jeroen F. J. Laros , Jonathan K. Vis

Gaussian Boson Sampling (GBS) is a quantum computational model that leverages linear optics to solve sampling problems believed to be classically intractable. Recent experimental breakthroughs have demonstrated quantum advantage using GBS,…

Quantum Physics · Physics 2026-01-29 Jesua Epequin , Pascale Bendotti , Joseph Mikael

The merging of succinct data structures is a well established technique for the space efficient construction of large succinct indexes. In the first part of the paper we propose a new algorithm for merging succinct representations of de…

Data Structures and Algorithms · Computer Science 2021-07-13 Lavinia Egidi , Felipe A. Louza , Giovanni Manzini

The de Bruijn graph plays an important role in bioinformatics, especially in the context of de novo assembly. However, the representation of the de Bruijn graph in memory is a computational bottleneck for many assemblers. Recent papers…

Quantitative Methods · Quantitative Biology 2014-10-07 Rayan Chikhi , Antoine Limasset , Shaun Jackman , Jared Simpson , Paul Medvedev

Genome assembly is a prominent problem studied in bioinformatics, which computes the source string using a set of its overlapping substrings. Classically, genome assembly uses assembly graphs built using this set of substrings to compute…

Data Structures and Algorithms · Computer Science 2024-09-24 Saumya Talera , Parth Bansal , Shabnam Khan , Shahbaz Khan

Variation graphs, which represent genetic variation within a population, are replacing sequences as reference genomes. Path indexes are one of the most important tools for working with variation graphs. They generalize text indexes to…

Data Structures and Algorithms · Computer Science 2017-01-13 Jouni Sirén

Graph clustering aims to divide the graph into different clusters. The recently emerging deep graph clustering approaches are largely built on graph neural networks (GNN). However, GNN is designed for general graph encoding and there is a…

Machine Learning · Computer Science 2025-04-28 Zhiyuan Ning , Zaitian Wang , Ran Zhang , Ping Xu , Kunpeng Liu , Pengyang Wang , Wei Ju , Pengfei Wang , Yuanchun Zhou , Erik Cambria , Chong Chen

We introduce De Bruijn Graph Neural Networks (DBGNNs), a novel time-aware graph neural network architecture for time-resolved data on dynamic graphs. Our approach accounts for temporal-topological patterns that unfold in the causal topology…

Machine Learning · Computer Science 2022-09-20 Lisi Qarkaxhija , Vincenzo Perri , Ingo Scholtes

We revisit the challenging problem of training Gaussian-Bernoulli restricted Boltzmann machines (GRBMs), introducing two innovations. We propose a novel Gibbs-Langevin sampling algorithm that outperforms existing methods like Gibbs…

Machine Learning · Computer Science 2022-10-20 Renjie Liao , Simon Kornblith , Mengye Ren , David J. Fleet , Geoffrey Hinton

Predicting genetic perturbations enables the identification of potentially crucial genes prior to wet-lab experiments, significantly improving overall experimental efficiency. Since genes are the foundation of cellular life, building gene…

Quantitative Methods · Quantitative Biology 2025-05-09 Changxi Chi , Jun Xia , Jingbo Zhou , Jiabei Cheng , Chang Yu , Stan Z. Li