Related papers: Rotation-equivariant Graph Neural Networks for Lea…
Representation learning, i.e. the generation of representations useful for downstream applications, is a task of fundamental importance that underlies much of the success of deep neural networks (DNNs). Recently, robustness to adversarial…
We present a neural network architecture, Bispectral Neural Networks (BNNs) for learning representations that are invariant to the actions of compact commutative groups on the space over which a signal is defined. The model incorporates the…
The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…
Learning the structure--dynamics correlation in disordered systems is a long-standing problem. Here, we use unsupervised machine learning employing graph neural networks (GNN) to investigate the local structures in disordered systems. We…
Semi-supervised learning (SSL) over graph-structured data emerges in many network science applications. To efficiently manage learning over graphs, variants of graph neural networks (GNNs) have been developed recently. By succinctly…
Gravity inversion is the problem of estimating subsurface density distributions from observed gravitational field data. We consider the two-dimensional (2D) case, in which recovering density models from one-dimensional (1D) measurements…
We present diffusion-convolutional neural networks (DCNNs), a new model for graph-structured data. Through the introduction of a diffusion-convolution operation, we show how diffusion-based representations can be learned from…
We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…
Time, cost, and energy efficiency are critical considerations in Deep-Learning (DL), particularly when processing long texts. Transformers, which represent the current state of the art, exhibit quadratic computational complexity relative to…
Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…
Various classes of Graph Neural Networks (GNN) have been proposed and shown to be successful in a wide range of applications with graph structured data. In this paper, we propose a theoretical framework able to compare the expressive power…
Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their…
Integrating the structural inductive biases of Graph Neural Networks (GNNs) with the global contextual modeling capabilities of Transformers represents a pivotal challenge in graph representation learning. While GNNs excel at capturing…
Graph Neural Networks (GNNs), particularly Graph Convolutional Neural Networks (GCNNs), have emerged as pivotal instruments in machine learning and signal processing for processing graph-structured data. This paper proposes an analysis…
The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured…
We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…
We present a method for learning discriminative filters using a shallow Convolutional Neural Network (CNN). We encode rotation invariance directly in the model by tying the weights of groups of filters to several rotated versions of the…
Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey…
Graph neural networks (GNNs) model nonlinear representations in graph data with applications in distributed agent coordination, control, and planning among others. Current GNN architectures assume ideal scenarios and ignore link…
Steerable convolutional neural networks (CNNs) provide a general framework for building neural networks equivariant to translations and transformations of an origin-preserving group $G$, such as reflections and rotations. They rely on…