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Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

3D scene graphs provide a structured representation of object entities and their relationships, enabling high-level interpretation and reasoning for robots while remaining intuitively understandable to humans. Existing approaches for 3D…

Why do deep neural networks (DNNs) benefit from very high dimensional parameter spaces? Their huge parameter complexities vs stunning performance in practice is all the more intriguing and not explainable using the standard theory of model…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Graph Neural Networks (GNNs) have emerged as a flexible and powerful approach for learning over graphs. Despite this success, existing GNNs are constrained by their local message-passing architecture and are provably limited in their…

Networks are a powerful tool to model complex systems, and the definition of many Graph Neural Networks (GNN), Deep Learning algorithms that can handle networks, has opened a new way to approach many real-world problems that would be hardly…

Recovering structure and motion parameters given a image pair or a sequence of images is a well studied problem in computer vision. This is often achieved by employing Structure from Motion (SfM) or Simultaneous Localization and Mapping…

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Predicting interactions between structured entities lies at the core of numerous tasks such as drug regimen and new material design. In recent years, graph neural networks have become attractive. They represent structured entities as graphs…

This study presents a Graph Neural Networks (GNNs)-based approach for predicting the effective elastic moduli of rocks from their digital CT-scan images. We use the Mapper algorithm to transform 3D digital rock images into graph datasets,…

Equivariant Graph Neural Networks (GNNs) are essential for physically consistent molecular simulations but suffer from high computational costs and memory bottlenecks, especially with high-order representations. While low-bit quantization…

Graph Neural Networks (GNNs) have emerged as a powerful and flexible framework for representation learning on irregular data. As they generalize the operations of classical CNNs on grids to arbitrary topologies, GNNs also bring much of the…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

Geometric deep learning has demonstrated a great potential in non-Euclidean data analysis. The incorporation of geometric insights into learning architecture is vital to its success. Here we propose a curvature-enhanced graph convolutional…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Large language models (LLMs) have shown remarkable generalization capability with exceptional performance in various language modeling tasks. However, they still exhibit inherent limitations in precisely capturing and returning grounded…

We contrasted the performance of deep neural networks - Convolutional Neural Network (CNN) and Graph Neural Network (GNN) - to current state of the art energy regression methods in a finely 3D-segmented calorimeter simulated by GEANT4. This…