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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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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,…

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…

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…