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We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…

Machine Learning · Computer Science 2020-07-10 Serim Ryou , Michael R. Maser , Alexander Y. Cui , Travis J. DeLano , Yisong Yue , Sarah E. Reisman

Normative modeling has emerged as a pivotal approach for characterizing heterogeneity and individual variance in neurodegenerative diseases, notably Alzheimer's disease(AD). One of the challenges of cortical normative modeling is the…

Image and Video Processing · Electrical Eng. & Systems 2026-03-13 Jianwei Zhang , Yonggang Shi

Large scale real-world network data such as social and information networks are ubiquitous. The study of such social and information networks seeks to find patterns and explain their emergence through tractable models. In most networks, and…

Social and Information Networks · Computer Science 2015-05-20 Myunghwan Kim , Jure Leskovec

The history of infections and epidemics holds famous examples where understanding, containing and ultimately treating an outbreak began with understanding its mode of spread. Influenza, HIV and most computer viruses, spread person to…

Social and Information Networks · Computer Science 2013-09-26 Chris Milling , Constantine Caramanis , Shie Mannor , Sanjay Shakkottai

In recent years, the use of edge information provided by knowledge graphs together with the advantages of higher-order connectivity in graph neural networks for recommendation systems has become an important research direction. However,…

Information Retrieval · Computer Science 2026-05-12 Zhifei Hu , Feng Xia

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…

Machine Learning · Computer Science 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

Many network systems are composed of interdependent but distinct types of interactions, which cannot be fully understood in isolation. These different types of interactions are often represented as layers, attributes on the edges or as a…

Physics and Society · Physics 2015-10-13 Tiago P. Peixoto

Complex networks have become powerful mechanisms for studying a variety of realworld systems. Consequently, many human-designed network models are proposed that reproduce nontrivial properties of complex networks, such as long-tail degree…

Social and Information Networks · Computer Science 2018-10-05 Niousha Attar , Sadegh Aliakbary

Due to the complexity of the human body, most diseases present a high inter-personal variability in the way they manifest, i.e. in their phenotype, which has important clinical repercussions - as for instance the difficulty in defining…

Physics and Society · Physics 2018-06-06 Massimiliano Zanin , Juan Manuel Tuñas , Ernestina Menasalvas

A model based on a thermodynamic approach is proposed for predicting the dynamics of communicable epidemics in a city, when the epidemic is governed by controlling efforts of multiple scales so that an entropy is associated with the system.…

Medical Physics · Physics 2013-10-01 W. B. Wang , Z. N. Wu , Z. M. Cao , R. F. Hu

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Machine Learning · Computer Science 2024-02-08 Xu Zheng , Farhad Shirani , Tianchun Wang , Shouwei Gao , Wenqian Dong , Wei Cheng , Dongsheng Luo

Mathematical disease modelling has long operated under the assumption that any one infectious disease is caused by one transmissible pathogen spreading among a population. This paradigm has been useful in simplifying the biological reality…

Populations and Evolution · Quantitative Biology 2021-06-02 Blake J. M. Williams , Guillaume St-Onge , Laurent Hébert-Dufresne

Understanding and interacting with everyday physical scenes requires rich knowledge about the structure of the world, represented either implicitly in a value or policy function, or explicitly in a transition model. Here we introduce a new…

We use the annealed formulation of complex networks to study the dynamical behavior of disease spreading on both static and adaptive networked systems. This unifying approach relies on the annealed adjacency matrix, representing one network…

Physics and Society · Physics 2010-11-09 Beniamino Guerra , Jesus Gomez-Gardenes

Biological systems are driven by intricate interactions among the complex array of molecules that comprise the cell. Many methods have been developed to reconstruct network models of those interactions. These methods often draw on large…

Molecular Networks · Quantitative Biology 2018-06-29 Marieke Lydia Kuijjer , Matthew Tung , GuoCheng Yuan , John Quackenbush , Kimberly Glass

Since the onset of the COVID-19 pandemic, there has been a growing interest in studying epidemiological models. Traditional mechanistic models mathematically describe the transmission mechanisms of infectious diseases. However, they often…

Machine Learning · Computer Science 2024-09-10 Zewen Liu , Guancheng Wan , B. Aditya Prakash , Max S. Y. Lau , Wei Jin

We present an end-to-end, interpretable, deep-learning architecture to learn a graph kernel that predicts the outcome of chronic disease drug prescription. This is achieved through a deep metric learning collaborative with a Support Vector…

Machine Learning · Computer Science 2020-08-06 Hao-Ren Yao , Der-Chen Chang , Ophir Frieder , Wendy Huang , I-Chia Liang , Chi-Feng Hung

We address the problem of recognizing situations in images. Given an image, the task is to predict the most salient verb (action), and fill its semantic roles such as who is performing the action, what is the source and target of the…

Computer Vision and Pattern Recognition · Computer Science 2017-08-16 Ruiyu Li , Makarand Tapaswi , Renjie Liao , Jiaya Jia , Raquel Urtasun , Sanja Fidler

This paper presents Gem, a model-agnostic approach for providing interpretable explanations for any GNNs on various graph learning tasks. Specifically, we formulate the problem of providing explanations for the decisions of GNNs as a causal…

Machine Learning · Computer Science 2021-06-08 Wanyu Lin , Hao Lan , Baochun Li

Recently, graph (network) data is an emerging research area in artificial intelligence, machine learning and statistics. In this work, we are interested in whether node's labels (people's responses) are affected by their neighbor's features…

Methodology · Statistics 2022-10-12 Haixiang Zhang , Yingjun Deng , Alan J. X. Guo , Qing-Hu Hou , Ou Wu
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