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Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Motivated by oceanographic observational datasets, we propose a probabilistic neural network (PNN) model for calculating turbulent energy dissipation rates from vertical columns of velocity and density gradients in density stratified…

Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…

As an emerging artificial intelligence technology, graph neural networks (GNNs) have exhibited promising performance across a wide range of graph-related applications. However, information exchanges among neighbor nodes in GNN pose new…

Graph neural networks (GNNs) are a type of deep learning models that are trained on graphs and have been successfully applied in various domains. Despite the effectiveness of GNNs, it is still challenging for GNNs to efficiently scale to…

Probabilistic graphical models provide a powerful tool to describe complex statistical structure, with many real-world applications in science and engineering from controlling robotic arms to understanding neuronal computations. A major…

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…

Graph neural networks (GNNs) have recently emerged as a promising learning paradigm in learning graph-structured data and have demonstrated wide success across various domains such as recommendation systems, social networks, and electronic…

Graph Neural Networks (GNNs) have demonstrated remarkable success in various applications, yet they often struggle to capture long-range dependencies (LRD) effectively. This paper introduces GraphMinNet, a novel GNN architecture that…

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,…

Recent years have seen the vast potential of Graph Neural Networks (GNN) in many fields where data is structured as graphs (e.g., chemistry, recommender systems). In particular, GNNs are becoming increasingly popular in the field of…

Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…

Graph neural network (GNN) is effective to model graphs for distributed representations of nodes and an entire graph. Recently, research on the expressive power of GNN attracted growing attention. A highly-expressive GNN has the ability to…

Graph Neural Networks (GNNs) have become a building block in graph data processing, with wide applications in critical domains. The growing needs to deploy GNNs in high-stakes applications necessitate explainability for users in the…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Reinforcement learning is well known for its ability to model sequential tasks and learn latent data patterns adaptively. Deep learning models have been widely explored and adopted in regression and classification tasks. However, deep…

Artificial neural networks (ANNs) are powerful machine learning methods used in many modern applications such as facial recognition, machine translation, and cancer diagnostics. A common issue with ANNs is that they usually have millions or…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…