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In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Recent studies have shown promising results for track finding in dense environments using Graph Neural Network (GNN)-based algorithms. However, GNN-based track finding is computationally slow on CPUs, necessitating the use of coprocessors…

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

High-energy physics experiments require fast and efficient methods for reconstructing the tracks of charged particles. The commonly used algorithms are sequential, and the required CPU power increases rapidly with the number of tracks.…

Recent work has demonstrated that graph neural networks (GNNs) can match the performance of traditional algorithms for charged particle tracking while improving scalability to meet the computing challenges posed by the HL-LHC. Most GNN…

Effective channel estimation CE is critical for optimizing the performance of 5G New Radio NR systems particularly in dynamic environments where traditional methods struggle with complexity and adaptability This paper introduces GraphNet a…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Training deep graph neural networks (GNNs) poses a challenging task, as the performance of GNNs may suffer from the number of hidden message-passing layers. The literature has focused on the proposals of {over-smoothing} and…

Many Graph Neural Network (GNN) training systems have emerged recently to support efficient GNN training. Since GNNs embody complex data dependencies between training samples, the training of GNNs should address distinct challenges…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

We propose a mask pretraining method for Graph Neural Networks (GNNs) to improve their performance on fitting potential energy surfaces, particularly in water systems. GNNs are pretrained by recovering spatial information related to…

Graph neural networks (GNNs) have been increasingly deployed in various applications that involve learning on non-Euclidean data. However, recent studies show that GNNs are vulnerable to graph adversarial attacks. Although there are several…

For the past year, the HEP.TrkX project has been investigating machine learning solutions to LHC particle track reconstruction problems. A variety of models were studied that drew inspiration from computer vision applications and operated…

Graph Neural Networks (GNNs) have gained significant momentum recently due to their capability to learn on unstructured graph data. Dynamic GNNs (DGNNs) are the current state-of-the-art for point cloud applications; such applications (viz.…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

We propose a learning-augmented framework for accelerating max-flow computation and image segmentation by integrating Graph Neural Networks (GNNs) with the Ford-Fulkerson algorithm. Rather than predicting initial flows, our method learns…

From designing architected materials to connecting mechanical behavior across scales, computational modeling is a critical tool in solid mechanics. Recently, there has been a growing interest in using machine learning to reduce the…