Related papers: Molecular Representation Learning via Heterogeneou…

Real-world graph data environments intrinsically exist noise (e.g., link and structure errors) that inevitably disturb the effectiveness of graph representation and downstream learning tasks. For homogeneous graphs, the latest works use…

Molecular machine learning (ML) has proven important for tackling various molecular problems, such as predicting molecular properties based on molecular descriptors or fingerprints. Since relatively recently, graph neural network (GNN)…

Heterogeneous graphs (HGs) also known as heterogeneous information networks have become ubiquitous in real-world scenarios; therefore, HG embedding, which aims to learn representations in a lower-dimension space while preserving the…

Graph neural networks (GNNs) have achieved remarkable success in node classification. Building on this progress, heterogeneous graph neural networks (HGNNs) integrate relation types and node and edge semantics to leverage heterogeneous…

Due to the nature of deep learning approaches, it is inherently difficult to understand which aspects of a molecular graph drive the predictions of the network. As a mitigation strategy, we constrain certain weights in a multi-task graph…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…

Real-world heterogeneous graphs are inherently noisy and usually not in the optimal graph structures for downstream tasks, which often adversely affects the performance of GRL models in downstream tasks. Although Graph Structure Learning…

The performance analytics domain in High Performance Computing (HPC) uses tabular data to solve regression problems, such as predicting the execution time. Existing Machine Learning (ML) techniques leverage the correlations among features…

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Graph Neural Networks (GNNs) are characterized by their capacity of processing graph-structured data. However, due to the sparsity of labels under semi-supervised learning, they have been found to exhibit biased performance on specific…

Graph Neural networks (GNNs) have recently become a powerful technique for many graph-related tasks including graph classification. Current GNN models apply different graph pooling methods that reduce the number of nodes and edges to learn…

Factors such as the proliferation of renewable energy and electrification contribute to grid congestion as a pressing problem. Topology control is an appealing method for relieving congestion, but traditional approaches for topology…

Recent advancements in graph neural networks (GNNs) and heterogeneous GNNs (HGNNs) have advanced node embeddings and relationship learning for various tasks. However, existing methods often rely on domain-specific predefined meta-paths,…

Nowadays, numerous online platforms can be described as multi-modal heterogeneous networks (MMHNs), such as Douban's movie networks and Amazon's product review networks. Accurately categorizing nodes within these networks is crucial for…

Heterogeneous temporal graphs (HTGs) are ubiquitous data structures in the real world. Recently, to enhance representation learning on HTGs, numerous attention-based neural networks have been proposed. Despite these successes, existing…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material…

The pre-training and fine-tuning methods have gained widespread attention in the field of heterogeneous graph neural networks due to their ability to leverage large amounts of unlabeled data during the pre-training phase, allowing the model…

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…

Heterogeneous information networks (HINs) can be used to model various real-world systems. As HINs consist of multiple types of nodes, edges, and node features, it is nontrivial to directly apply graph neural network (GNN) techniques in…