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Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…

定量方法 · 定量生物学 2021-11-09 Pavol Drotár , Arian Rokkum Jamasb , Ben Day , Cătălina Cangea , Pietro Liò

Reconstruction of family trees, or pedigree reconstruction, for a group of individuals is a fundamental problem in genetics. The problem is known to be NP-hard even for datasets known to only contain siblings. Some recent methods have been…

数据结构与算法 · 计算机科学 2014-08-26 Dan He , Zhanyong Wang , Laxmi Parida , Eleazar Eskin

In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial intelligence, particularly deep learning, have demonstrated…

生物大分子 · 定量生物学 2025-09-18 Md Masud Rana , Farjana Tasnim Mukta , Duc D. Nguyen

We study a class of growth algorithms for directed graphs that are candidate models for the evolution of genetic regulatory networks. The algorithms involve partial duplication of nodes and their links, together with innovation of new…

分子网络 · 定量生物学 2007-05-23 D. V. Foster , S. A. Kauffman , J. E. S. Socolar

We explore the application of graph coloring to biological networks, specifically protein-protein interaction (PPI) networks. First, we find that given similar conditions (i.e. number of nodes, number of links, degree distribution and…

计算工程、金融与科学 · 计算机科学 2010-05-25 Susan Khor

Individual-level data (microdata) that characterizes a population, is essential for studying many real-world problems. However, acquiring such data is not straightforward due to cost and privacy constraints, and access is often limited to…

机器学习 · 计算机科学 2022-12-13 Angeela Acharya , Siddhartha Sikdar , Sanmay Das , Huzefa Rangwala

Graphs serve as versatile data structures in numerous real-world domains-including social networks, molecular biology, and knowledge graphs-by capturing intricate relational information among entities. Among graph-based learning techniques,…

机器学习 · 计算机科学 2025-05-21 Chou-Ying Hsieh , Chun-Fu Jang , Cheng-En Hsieh , Qian-Hui Chen , Sy-Yen Kuo

Interconnected complex systems usually undergo disruptions due to internal uncertainties and external negative impacts such as those caused by harsh operating environments or regional natural disaster events. To maintain the operation of…

机器学习 · 计算机科学 2022-07-05 Jiaxin Wu , Pingfeng Wang

Linked micromaps were originally developed to display geographically indexed statistics in an intuitive way by connecting them to a sequence of small maps. The approach integrates several visualization design principles, such as small…

应用统计 · 统计学 2024-11-14 Randall Powers , John Eltinge , Wendy Martinez , Darcy Steeg Morris

Node-link diagrams are a popular method for representing graphs that capture relationships between individuals, businesses, proteins, and telecommunication endpoints. However, node-link diagrams may fail to convey insights regarding graph…

社会与信息网络 · 计算机科学 2023-09-20 Paul Rosen , Mustafa Hajij , Bei Wang

Motivation: Most existing methods for DNA sequence analysis rely on accurate sequences or genotypes. However, in applications of the next-generation sequencing (NGS), accurate genotypes may not be easily obtained (e.g. multi-sample…

基因组学 · 定量生物学 2013-03-19 Heng Li

Discovery gene-disease links is important in biology and medicine areas, enabling disease identification and drug repurposing. Machine learning approaches accelerate this process by leveraging biological knowledge represented in ontologies…

机器学习 · 计算机科学 2025-04-14 Catarina Canastra , Cátia Pesquita

Dynamic gene-regulatory networks are complex since the number of potential components involved in the system is very large. Estimating dynamic networks is an important task because they compromise valuable information about interactions…

统计方法学 · 统计学 2012-05-15 Antonino Abbruzzo , Ernst Wit

Designing mechanical linkages to achieve target end-effector trajectories presents a fundamental challenge due to the intricate coupling between continuous node placements, discrete topological configurations, and nonlinear kinematic…

机器学习 · 计算机科学 2026-01-08 Yayati Jadhav , Amir Barati Farimani

Graphical models are used to describe the conditional independence relations in multivariate data. They have been used for a variety of problems, including log-linear models (Liu and Massam, 2006), network analysis (Holland and Leinhardt,…

统计理论 · 数学 2008-07-23 Daniel Heinz

This article proposes a graphical model that handles mixed-type, multi-group data. The motivation for such a model originates from real-world observational data, which often contain groups of samples obtained under heterogeneous conditions…

统计方法学 · 统计学 2023-01-02 Sjoerd Hermes , Joost van Heerwaarden , Pariya Behrouzi

Mapping genotypes to phenotypes (G2P) is a fundamental goal in biology. So called PhyloG2P methods are a relatively new set of tools that leverage replicated evolution in phylogenetically independent lineages to identify genomic regions…

种群与进化 · 定量生物学 2025-10-20 Arlie R. Macdonald , Maddie E. James , Jonathan D. Mitchell , Barbara R. Holland

We consider a method to jointly estimate sparse precision matrices and their underlying graph structures using dependent high-dimensional datasets. We present a penalized maximum likelihood estimator which encourages both sparsity and…

应用统计 · 统计学 2016-08-22 Adria Caballe , Natalia Bochkina , Claus Mayer

Rule-based fine-grained IP geolocation methods are hard to generalize in computer networks which do not follow hypothetical rules. Recently, deep learning methods, like multi-layer perceptron (MLP), are tried to increase generalization…

机器学习 · 计算机科学 2023-04-18 Shichang Ding , Xiangyang Luo , Jinwei Wang , Xiaoming Fu

Discovering important genes that account for the phenotype of interest has long been challenging in genomewide expression analysis. Analyses such as Gene Set Enrichment Analysis (GSEA) that incorporate pathway information have become…

统计方法学 · 统计学 2017-01-23 Yaohui Zeng , Patrick Breheny
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