Related papers: Learning Thermoelectric Transport from Crystal Str…
Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…
Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…
Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…
Graph Neural Networks (GNNs) are a class of neural networks designed to extract information from the graphical structure of data. Graph Convolutional Networks (GCNs) are a widely used type of GNN for transductive graph learning problems…
Graph Neural Networks (GNN) rely on graph convolutions to learn features from network data. GNNs are stable to different types of perturbations of the underlying graph, a property that they inherit from graph filters. In this paper we…
Graph neural networks (GNNs) have recently grown in popularity in the field of artificial intelligence (AI) due to their unique ability to ingest relatively unstructured data types as input data. Although some elements of the GNN…
We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…
Graph Neural Networks (GNNs) are widely used in graph data mining tasks. Traditional GNNs follow a message passing scheme that can effectively utilize local and structural information. However, the phenomena of over-smoothing and…
A graph neural network (GNN) for image understanding based on multiple cues is proposed in this paper. Compared to traditional feature and decision fusion approaches that neglect the fact that features can interact and exchange information,…
A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…
Graph Nerual Networks (GNNs) are effective models in graph embedding. It extracts shallow features and neighborhood information by aggregating neighbor information to learn the embedding representation of different nodes. However, the local…
Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…
Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…
Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…
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…
Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…
Graph neural networks (GNNs) have shown remarkable success in learning representations for graph-structured data. However, GNNs still face challenges in modeling complex phenomena that involve feature transportation. In this paper, we…
Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from…