相关论文: Virtual Node Graph Neural Network for Full Phonon …

Surrogate models for the rapid inference of nonlinear boundary value problems in mechanics are helpful in a broad range of engineering applications. However, effective surrogate modeling of applications involving the contact of deformable…

Graph foundation models have recently attracted significant attention due to its strong generalizability. Although existing methods resort to language models to learn unified semantic representations across domains, they disregard the…

Real-scanned point clouds are often incomplete due to viewpoint, occlusion, and noise. Existing point cloud completion methods tend to generate global shape skeletons and hence lack fine local details. Furthermore, they mostly learn a…

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…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

This work begins by establishing a mathematical formalization between different geometrical interpretations of Neural Networks, providing a first contribution. From this starting point, a new interpretation is explored, using the idea of…

We address the problem of graph classification based only on structural information. Inspired by natural language processing techniques (NLP), our model sequentially embeds information to estimate class membership probabilities. Besides, we…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

We propose GLAudio: Graph Learning on Audio representation of the node features and the connectivity structure. This novel architecture propagates the node features through the graph network according to the discrete wave equation and then…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Graph Neural Networks (GNNs) have achieved remarkable success in diverse real-world applications. Traditional GNNs are designed based on homophily, which leads to poor performance under heterophily scenarios. Current solutions deal with…

Predicting material properties has always been a challenging task in materials science. With the emergence of machine learning methodologies, new avenues have opened up. In this study, we build upon our recently developed Graph Neural…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Nodes residing in different parts of a graph can have similar structural roles within their local network topology. The identification of such roles provides key insight into the organization of networks and can be used for a variety of…

Graph neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing…

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…

Graph-structured data such as social networks, functional brain networks, gene regulatory networks, communications networks have brought the interest in generalizing deep learning techniques to graph domains. In this paper, we are…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…