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Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

材料科学 · 物理学 2023-10-12 Pratik Brahma , Krishnakumar Bhattaram , Sayeef Salahuddin

Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…

机器学习 · 计算机科学 2026-02-03 Zeljko Bolevic , Milos Brajovic , Isidora Stankovic , Ljubisa Stankovic

Leveraging network information for predictive modeling has become widespread in many domains. Within the realm of referral and targeted marketing, influencer detection stands out as an area that could greatly benefit from the incorporation…

社会与信息网络 · 计算机科学 2024-09-11 Elena Tiukhova , Emiliano Penaloza , María Óskarsdóttir , Bart Baesens , Monique Snoeck , Cristián Bravo

Despite Graph Neural Networks (GNNs) have achieved prominent success in many graph-based learning problem, such as credit risk assessment in financial networks and fake news detection in social networks. However, the trained GNNs still make…

机器学习 · 计算机科学 2023-05-26 Zirui Liu , Zhimeng Jiang , Shaochen Zhong , Kaixiong Zhou , Li Li , Rui Chen , Soo-Hyun Choi , Xia Hu

Graph Neural Networks (GNNs) excel in graph-based learning tasks, but their complex, non-linear operations often render them as opaque "black boxes". This opacity hinders user trust, complicates debugging, bias detection, and adoption in…

人工智能 · 计算机科学 2025-11-18 TC Singh , Sougata Mukherjea

Graph convolutional neural networks (GCNNs) have emerged as powerful tools for analyzing graph-structured data, achieving remarkable success across diverse applications. However, the theoretical understanding of the stability of these…

机器学习 · 计算机科学 2025-10-28 Ning Zhang , Henry Kenlay , Li Zhang , Mihai Cucuringu , Xiaowen Dong

Line-intensity mapping (LIM) traces the large-scale distribution of matter by measuring fluctuations in aggregate line emission from unresolved galaxies and the intergalactic medium, providing a powerful probe of both astrophysics and…

宇宙学与河外天体物理 · 物理学 2025-09-03 Marina S. Cagliari , Zucheng Gao , Azadeh Moradinezhad Dizgah

We use the Sloan Digital Sky Survey (SDSS) spectroscopic sample to constrain the projected radial distribution of satellites around isolated ~ L* galaxies. We employ mock galaxy catalogs derived from high-resolution cosmological simulations…

Community detection is a central problem in graph analysis, with applications ranging from network science to graph signal processing. In recent years, Graph Neural Networks (GNNs) have emerged as effective tools for learning…

数值分析 · 数学 2026-05-20 Roberto Cavoretto , Alessandra De Rossi , Enrico Montini

We present a novel way of using neural networks (NN) to estimate the redshift distribution of a galaxy sample. We are able to obtain a probability density function (PDF) for each galaxy using a classification neural network. The method is…

宇宙学与河外天体物理 · 物理学 2015-04-08 Christopher Bonnett

The challenge of effectively learning inter-series correlations for multivariate time series forecasting remains a substantial and unresolved problem. Traditional deep learning models, which are largely dependent on the Transformer paradigm…

机器学习 · 计算机科学 2024-05-29 Wanlin Cai , Kun Wang , Hao Wu , Xiaoxu Chen , Yuankai Wu

Inferring missing links or detecting spurious ones based on observed graphs, known as link prediction, is a long-standing challenge in graph data analysis. With the recent advances in deep learning, graph neural networks have been used for…

社会与信息网络 · 计算机科学 2023-01-03 Xingping Xian , Tao Wu , Xiaoke Ma , Shaojie Qiao , Yabin Shao , Chao Wang , Lin Yuan , Yu Wu

Graph neural networks (GNNs) are powerful tools for conducting inference on graph data but are often seen as "black boxes" due to difficulty in extracting meaningful subnetworks driving predictive performance. Many interpretable GNN methods…

机器学习 · 统计学 2024-12-17 Whitney Sloneker , Shalin Patel , Michael Wang , Lorin Crawford , Ritambhara Singh

Graph neural networks (GNNs) have become increasingly popular for classification tasks on graph-structured data. Yet, the interplay between graph topology and feature evolution in GNNs is not well understood. In this paper, we focus on…

机器学习 · 计算机科学 2023-10-27 Vignesh Kothapalli , Tom Tirer , Joan Bruna

Different from deep neural networks for non-graph data classification, graph neural networks (GNNs) leverage the information exchange between nodes (or samples) when representing nodes. The category distribution shows an imbalance or even a…

机器学习 · 计算机科学 2021-10-19 Rui Wang , Weixuan Xiong , Qinghu Hou , Ou Wu

Graph Neural Networks (GNNs), which generalize the deep neural networks to graph-structured data, have achieved great success in modeling graphs. However, as an extension of deep learning for graphs, GNNs lack explainability, which largely…

机器学习 · 计算机科学 2021-08-30 Enyan Dai , Suhang Wang

Theoretical studies on the representation power of GNNs have been centered around understanding the equivalence of GNNs, using WL-Tests for detecting graph isomorphism. In this paper, we argue that such equivalence ignores the accompanying…

机器学习 · 计算机科学 2024-08-26 P. Krishna Kumar a , Harish G. Ramaswamy

We present a Graph Neural Network (GNN) that accurately simulates a multidisperse suspension of interacting spherical particles. Our machine learning framework is built upon the recent work of Sanchez-Gonzalez et al. ICML, PMLR, 119,…

计算物理 · 物理学 2025-02-20 Aref Hashemi , Aliakbar Izadkhah

In this work we propose a random graph model that can produce graphs at different levels of sparsity. We analyze how sparsity affects the graph spectra, and thus the performance of graph neural networks (GNNs) in node classification on…

社会与信息网络 · 计算机科学 2023-09-14 Luana Ruiz , Ningyuan Huang , Soledad Villar

Graphs are ubiquitous in many applications, such as social networks, knowledge graphs, smart grids, etc.. Graph neural networks (GNN) are the current state-of-the-art for these applications, and yet remain obscure to humans. Explaining the…

机器学习 · 计算机科学 2021-11-22 Yazheng Liu , Xi Zhang , Sihong Xie