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The increasing availability of graph-structured data motivates the task of optimising over functions defined on the node set of graphs. Traditional graph search algorithms can be applied in this case, but they may be sample-inefficient and…

Machine Learning · Computer Science 2023-10-31 Xingchen Wan , Pierre Osselin , Henry Kenlay , Binxin Ru , Michael A. Osborne , Xiaowen Dong

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Chemical Physics · Physics 2023-12-22 Junwu Chen , Philippe Schwaller

Graph Neural Networks (GNNs) exploit signals from node features and the input graph topology to improve node classification task performance. However, these models tend to perform poorly on heterophilic graphs, where connected nodes have…

Machine Learning · Computer Science 2021-12-08 Vijay Lingam , Chanakya Ekbote , Manan Sharma , Rahul Ragesh , Arun Iyer , Sundararajan Sellamanickam

Functional MRI is a neuroimaging technique that analyzes the functional activity of the brain by measuring blood-oxygen-level-dependent signals throughout the brain. The derived functional features can be used for investigating brain…

Neurons and Cognition · Quantitative Biology 2026-02-16 Giorgio Dolci , Silvia Saglia , Lorenza Brusini , Vince D. Calhoun , Ilaria Boscolo Galazzo , Gloria Menegaz

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Materials Science · Physics 2021-11-22 Vadim V. Korolev , Yurii M. Nevolin , Thomas A. Manz , Pavel V. Protsenko

Using different methods for laying out a graph can lead to very different visual appearances, with which the viewer perceives different information. Selecting a "good" layout method is thus important for visualizing a graph. The selection…

Social and Information Networks · Computer Science 2017-10-13 Oh-Hyun Kwon , Tarik Crnovrsanin , Kwan-Liu Ma

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent…

Machine Learning · Computer Science 2022-10-17 Sitao Luan , Chenqing Hua , Qincheng Lu , Jiaqi Zhu , Mingde Zhao , Shuyuan Zhang , Xiao-Wen Chang , Doina Precup

Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…

Materials Science · Physics 2025-09-03 Jie Huang , Niko Oinonen , Fabio Priante , Filippo Federici Canova , Lauri Kurki , Chen Xu , Adam S. Foster

Recently there is a growing focus on graph data, and multi-view graph clustering has become a popular area of research interest. Most of the existing methods are only applicable to homophilous graphs, yet the extensive real-world graph data…

Machine Learning · Computer Science 2024-01-08 Zichen Wen , Yawen Ling , Yazhou Ren , Tianyi Wu , Jianpeng Chen , Xiaorong Pu , Zhifeng Hao , Lifang He

Recently, transformer architectures for graphs emerged as an alternative to established techniques for machine learning with graphs, such as (message-passing) graph neural networks. So far, they have shown promising empirical results, e.g.,…

Machine Learning · Computer Science 2024-04-01 Luis Müller , Mikhail Galkin , Christopher Morris , Ladislav Rampášek

Hypergraph neural networks (HGNNs) effectively model complex high-order relationships in domains like protein interactions and social networks by connecting multiple vertices through hyperedges, enhancing modeling capabilities, and reducing…

Machine Learning · Computer Science 2025-12-08 Yue Gao , Yifan Feng , Shiquan Liu , Xiangmin Han , Shaoyi Du , Zongze Wu , Han Hu

Approximate subgraph matching (ASM) is a task that determines the approximate presence of a given query graph in a large target graph. Being an NP-hard problem, ASM is critical in graph analysis with a myriad of applications ranging from…

Machine Learning · Computer Science 2026-03-20 Kaiyang Li , Shihao Ji , Zhipeng Cai , Wei Li

Computers and algorithms play an ever-increasing role in obtaining new results in graph theory. In this survey, we present a broad range of techniques used in computer-assisted graph theory, including the exhaustive generation of all…

Combinatorics · Mathematics 2025-08-29 Jorik Jooken

Computer vision researchers have been expecting that neural networks have spatial transformation ability to eliminate the interference caused by geometric distortion for a long time. Emergence of spatial transformer network makes dream come…

Computer Vision and Pattern Recognition · Computer Science 2018-01-31 Chang Shu , Xi Chen , Qiwei Xie , Hua Han

We study the problem of feature selection in general machine learning (ML) context, which is one of the most critical subjects in the field. Although, there exist many feature selection methods, however, these methods face challenges such…

Machine Learning · Computer Science 2024-06-18 Mehmet Y. Turali , Mehmet E. Lorasdagi , Ali T. Koc , Suleyman S. Kozat

Document image has been the area of research for a couple of decades because of its potential application in the area of text recognition, line recognition or any other shape recognition from the image. For most of these purposes…

Computer Vision and Pattern Recognition · Computer Science 2015-02-02 Mahua Nandy , Satadal Saha

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…

Machine Learning · Computer Science 2020-04-21 Wengong Jin , Regina Barzilay , Tommi Jaakkola

Modular graph forms (MGFs) are a class of non-holomorphic modular forms which naturally appear in the low-energy expansion of closed-string genus-one amplitudes and have generated considerable interest from pure mathematicians. MGFs satisfy…

High Energy Physics - Theory · Physics 2021-05-26 Jan E. Gerken

While convolutional neural nets (CNNs) have achieved remarkable performance for a wide range of inverse imaging applications, the filter coefficients are computed in a purely data-driven manner and are not explainable. Inspired by an…

Image and Video Processing · Electrical Eng. & Systems 2020-02-18 Weng-tai Su , Gene Cheung , Richard Wildes , Chia-Wen Lin

While Structure from Motion (SfM) achieves great success in 3D reconstruction, it still meets challenges on large scale scenes. In this work, large scale SfM is deemed as a graph problem, and we tackle it in a divide-and-conquer manner.…

Computer Vision and Pattern Recognition · Computer Science 2020-06-09 Yu Chen , Shuhan Shen , Yisong Chen , Guoping Wang