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How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

生物大分子 · 定量生物学 2020-10-30 Yu Rong , Yatao Bian , Tingyang Xu , Weiyang Xie , Ying Wei , Wenbing Huang , Junzhou Huang

Over the past few years, graph representation learning (GRL) has been a powerful strategy for analyzing graph-structured data. Recently, GRL methods have shown promising results by adopting self-supervised learning methods developed for…

机器学习 · 计算机科学 2022-09-05 Namkyeong Lee , Dongmin Hyun , Junseok Lee , Chanyoung Park

Systems biology is an emerging interdisciplinary area of research that focuses on study of complex interactions in a biological system, such as gene regulatory networks. The discovery of gene regulatory networks leads to a wide range of…

神经与进化计算 · 计算机科学 2016-10-13 Khalid Raza , Mansaf Alam

Gene regulatory network (GRN) modeling is a well-established theoretical framework for the study of cell-fate specification during developmental processes. Recently, dynamical models of GRNs have been taken as a basis for formalizing the…

A major goal in genomics is to properly capture the complex dynamical behaviors of gene regulatory networks (GRNs). This includes inferring the complex interactions between genes, which can be used for a wide range of genomics analyses,…

分子网络 · 定量生物学 2023-01-18 Mohammad Alali , Mahdi Imani

Mission planning for a fleet of cooperative autonomous drones in applications that involve serving distributed target points, such as disaster response, environmental monitoring, and surveillance, is challenging, especially under partial…

多智能体系统 · 计算机科学 2025-04-14 Michael Elrod , Niloufar Mehrabi , Rahul Amin , Manveen Kaur , Long Cheng , Jim Martin , Abolfazl Razi

We explore the feasibility of combining Graph Neural Network-based policy architectures with Deep Reinforcement Learning as an approach to problems in systems. This fits particularly well with operations on networks, which naturally take…

机器学习 · 计算机科学 2021-12-02 Oliver Hope , Eiko Yoneki

We introduceGraphGPT, a novel self-supervised generative pre-trained model for graph learning based on the Graph Eulerian Transformer (GET). First, we propose GET, which combines a standard transformer encoder or decoder architecture with…

机器学习 · 计算机科学 2025-06-09 Qifang Zhao , Weidong Ren , Tianyu Li , Hong Liu , Xingsheng He , Xiaoxiao Xu

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

机器学习 · 计算机科学 2019-06-07 Darwin Saire Pilco , Adín Ramírez Rivera

Cellular reprogramming, the artificial transformation of one cell type into another, has been attracting increasing research attention due to its therapeutic potential for complex diseases. However, identifying effective reprogramming…

机器学习 · 计算机科学 2025-11-18 Andrzej Mizera , Jakub Zarzycki

Medication recommendation is an important healthcare application. It is commonly formulated as a temporal prediction task. Hence, most existing works only utilize longitudinal electronic health records (EHRs) from a small number of patients…

人工智能 · 计算机科学 2019-11-28 Junyuan Shang , Tengfei Ma , Cao Xiao , Jimeng Sun

The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by employing data-driven approaches such as clustering and…

Modeling cellular dynamics from single-cell RNA sequencing (scRNA-seq) data is critical for understanding cell development and underlying gene regulatory relationships. Many current methods rely on single-cell velocity to obtain pseudotime,…

分子网络 · 定量生物学 2024-10-25 Zhen Zhou , Jiachen Li , Hongyi Xin , Xiaoyong Pan , Hong-Bin Shen

The era of data deluge has sparked the interest in graph-based learning methods in a number of disciplines such as sociology, biology, neuroscience, or engineering. In this paper, we introduce a graph recurrent neural network (GRNN) for…

机器学习 · 计算机科学 2019-02-19 Vassilis N. Ioannidis , Antonio G. Marques , Georgios B. Giannakis

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

机器学习 · 计算机科学 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

Single-cell RNA sequencing (scRNA-seq) has revolutionized biological discovery, providing an unbiased picture of cellular heterogeneity in tissues. While scRNA-seq has been used extensively to provide insight into both healthy systems and…

基因组学 · 定量生物学 2020-03-16 Neal G. Ravindra , Arijit Sehanobish , Jenna L. Pappalardo , David A. Hafler , David van Dijk

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by…

机器学习 · 统计学 2016-12-23 Youngjoo Seo , Michaël Defferrard , Pierre Vandergheynst , Xavier Bresson

Use of computational methods to predict gene regulatory networks (GRNs) from gene expression data is a challenging task. Many studies have been conducted using unsupervised methods to fulfill the task; however, such methods usually yield…

机器学习 · 计算机科学 2016-08-15 Nihir Patel , Jason T. L. Wang

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

机器学习 · 计算机科学 2024-07-17 Zhenhua Huang , Kunhao Li , Shaojie Wang , Zhaohong Jia , Wentao Zhu , Sharad Mehrotra

Graph representation learning (GRL) methods, such as graph neural networks and graph transformer models, have been successfully used to analyze graph-structured data, mainly focusing on node classification and link prediction tasks.…

机器学习 · 计算机科学 2023-08-21 Van Thuy Hoang , O-Joun Lee