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Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…
Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…
In this paper, we study the problem of node representation learning with graph neural networks. We present a graph neural network class named recurrent graph neural network (RGNN), that address the shortcomings of prior methods. By using…
In image labeling, local representations for image units are usually generated from their surrounding image patches, thus long-range contextual information is not effectively encoded. In this paper, we introduce recurrent neural networks…
There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…
Training deep graph neural networks (GNNs) is notoriously hard. Besides the standard plights in training deep architectures such as vanishing gradients and overfitting, it also uniquely suffers from over-smoothing, information squashing,…
Deep Neural Networks (DNNs) have emerged as a powerful mechanism and are being increasingly deployed in real-world safety-critical domains. Despite the widespread success, their complex architecture makes proving any formal guarantees about…
This paper focuses on establishing $L^2$ approximation properties for deep ReLU convolutional neural networks (CNNs) in two-dimensional space. The analysis is based on a decomposition theorem for convolutional kernels with a large spatial…
Modern neuroimaging techniques, such as diffusion tensor imaging (DTI) and functional magnetic resonance imaging (fMRI), enable us to model the human brain as a brain network or connectome. Capturing brain networks' structural information…
In this paper, we investigate the relationship between deep neural networks (DNN) with rectified linear unit (ReLU) function as the activation function and continuous piecewise linear (CPWL) functions, especially CPWL functions from the…
We investigate deep morphological neural networks (DMNNs). We demonstrate that despite their inherent non-linearity, "linear" activations are essential for DMNNs. To preserve their inherent sparsity, we propose architectures that constraint…
Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…
Graph neural networks (GNNs) integrate deep architectures and topological structure modeling in an effective way. However, the performance of existing GNNs would decrease significantly when they stack many layers, because of the…
Recurrent Neural Networks (RNNs) are very successful at solving challenging problems with sequential data. However, this observed efficiency is not yet entirely explained by theory. It is known that a certain class of multiplicative RNNs…
The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…
This paper proposes a Fast Graph Convolutional Neural Network (FGRNN) architecture to predict sequences with an underlying graph structure. The proposed architecture addresses the limitations of the standard recurrent neural network (RNN),…
Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…
The use of deep neural network (DNN) models as surrogates for linear and nonlinear structural dynamical systems is explored. The goal is to develop DNN based surrogates to predict structural response, i.e., displacements and accelerations,…
This paper introduces the Univariate Gaussian Mixture Model Neural Network (uGMM-NN), a novel neural architecture that embeds probabilistic reasoning directly into the computational units of deep networks. Unlike traditional neurons, which…
We propose the fully explainable Decision Tree Graph Neural Network (DT+GNN) architecture. In contrast to existing black-box GNNs and post-hoc explanation methods, the reasoning of DT+GNN can be inspected at every step. To achieve this, we…