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Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Machine Learning · Computer Science 2025-08-26 XiaYu Liu , Chao Fan , Yang Liu , Hou-biao Li

Motivation: Multi-omics integration can improve cancer subtyping, but modality informativeness and noise vary across cancer types and patients. Existing graph-based methods optimize modality weights jointly with the classification objective…

Machine Learning · Computer Science 2026-04-28 Boyang Fan , Hengchuang Yin , Siyu Yi , Yifan Wang , Zhicheng Li , Leijiyu Zhou , Jiancheng Lv , Wei Ju

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Benefiting from the powerful expressive capability of graphs, graph-based approaches have been popularly applied to handle multi-modal medical data and achieved impressive performance in various biomedical applications. For disease…

Machine Learning · Computer Science 2022-03-14 Shuai Zheng , Zhenfeng Zhu , Zhizhe Liu , Zhenyu Guo , Yang Liu , Yuchen Yang , Yao Zhao

Multi-graph learning is crucial for extracting meaningful signals from collections of heterogeneous graphs. However, effectively integrating information across graphs with differing topologies, scales, and semantics, often in the absence of…

Machine Learning · Computer Science 2026-02-02 Zahra Moslemi , Ziyi Liang , Norbert Fortin , Babak Shahbaba

The accurate diagnosis of Alzheimer's disease (AD) and prognosis of mild cognitive impairment (MCI) conversion are crucial for early intervention. However, existing multimodal methods face several challenges, from the heterogeneity of input…

Machine Learning · Computer Science 2025-03-20 Chenyu Liu , Luca Rossi

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…

Machine Learning · Statistics 2024-11-19 Wenzhuo Zhou , Annie Qu , Keiland W. Cooper , Norbert Fortin , Babak Shahbaba

Interpretable brain network models for disease prediction are of great value for the advancement of neuroscience. GNNs are promising to model complicated network data, but they are prone to overfitting and suffer from poor interpretability,…

Machine Learning · Computer Science 2021-07-13 Hejie Cui , Wei Dai , Yanqiao Zhu , Xiaoxiao Li , Lifang He , Carl Yang

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Machine Learning · Computer Science 2022-08-09 Benedek Rozemberczki , Anna Gogleva , Sebastian Nilsson , Gavin Edwards , Andriy Nikolov , Eliseo Papa

Interpretability is crucial to enhance trust in machine learning models for medical diagnostics. However, most state-of-the-art image classifiers based on neural networks are not interpretable. As a result, clinicians often resort to known…

Brain connectivity alternations associated with brain disorders have been widely reported in resting-state functional imaging (rs-fMRI) and diffusion tensor imaging (DTI). While many dual-modal fusion methods based on graph neural networks…

Computer Vision and Pattern Recognition · Computer Science 2024-11-14 Feiyu Yin , Yu Lei , Siyuan Dai , Wenwen Zeng , Guoqing Wu , Liang Zhan , Jinhua Yu

Clinicians are increasingly looking towards machine learning to gain insights about patient evolutions. We propose a novel approach named Multi-Modal UMLS Graph Learning (MMUGL) for learning meaningful representations of medical concepts…

Machine Learning · Computer Science 2024-02-07 Manuel Burger , Gunnar Rätsch , Rita Kuznetsova

Mild Traumatic Brain Injury (mTBI) is a significant public health challenge due to its high prevalence and potential for long-term health effects. Despite Computed Tomography (CT) being the standard diagnostic tool for mTBI, it often yields…

Image and Video Processing · Electrical Eng. & Systems 2024-04-09 Hanem Ellethy , Viktor Vegh , Shekhar S. Chandra

The lack of interpretability in the field of medical image analysis has significant ethical and legal implications. Existing interpretable methods in this domain encounter several challenges, including dependency on specific models,…

Computer Vision and Pattern Recognition · Computer Science 2024-10-30 Lijie Hu , Songning Lai , Wenshuo Chen , Hongru Xiao , Hongbin Lin , Lu Yu , Jingfeng Zhang , Di Wang

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

Social and Information Networks · Computer Science 2021-12-15 Wentao Xu , Yingce Xia , Weiqing Liu , Jiang Bian , Jian Yin , Tie-Yan Liu

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…

Machine Learning · Computer Science 2024-06-13 Yongqiang Chen , Yatao Bian , Bo Han , James Cheng

A large number of real-world graphs or networks are inherently heterogeneous, involving a diversity of node types and relation types. Heterogeneous graph embedding is to embed rich structural and semantic information of a heterogeneous…

Social and Information Networks · Computer Science 2020-04-01 Xinyu Fu , Jiani Zhang , Ziqiao Meng , Irwin King

With the recent technological advances, biological datasets, often represented by networks (i.e., graphs) of interacting entities, proliferate with unprecedented complexity and heterogeneity. Although modern network science opens new…

Social and Information Networks · Computer Science 2021-04-09 Islem Rekik , Mustafa Burak Gurbuz

Nowadays, numerous online platforms can be described as multi-modal heterogeneous networks (MMHNs), such as Douban's movie networks and Amazon's product review networks. Accurately categorizing nodes within these networks is crucial for…

Machine Learning · Computer Science 2025-06-23 Jiafan Li , Jiaqi Zhu , Liang Chang , Yilin Li , Miaomiao Li , Yang Wang , Hongan Wang

While deep learning has achieved great success in many fields, one common criticism about deep learning is its lack of interpretability. In most cases, the hidden units in a deep neural network do not have a clear semantic meaning or…

Genomics · Quantitative Biology 2019-06-04 Tianle Ma , Aidong Zhang