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Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

To leverage the full potential of quantum error-correcting stabilizer codes it is crucial to have an efficient and accurate decoder. Accurate, maximum likelihood, decoders are computationally very expensive whereas decoders based on more…

Job shop scheduling problems (JSSPs) represent a critical and challenging class of combinatorial optimization problems. Recent years have witnessed a rapid increase in the application of graph neural networks (GNNs) to solve JSSPs, albeit…

Recently, message-passing graph neural networks (MPNNs) have shown potential for solving combinatorial and continuous optimization problems due to their ability to capture variable-constraint interactions. While existing approaches leverage…

Graph neural networks (GNNs) are powerful models that have been successful in various graph representation learning tasks. Whereas gradient boosted decision trees (GBDT) often outperform other machine learning methods when faced with…

This study introduces simple yet effective continuous- and discrete-variable quantum neural network (QNN) models as a transfer-learning approach for forecasting tasks. The CV-QNN features a single quantum layer with two qubits to establish…

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…

Representing and learning from graphs is essential for developing effective machine learning models tailored to non-Euclidean data. While Graph Neural Networks (GNNs) strive to address the challenges posed by complex, high-dimensional graph…

Graph neural network (GNN) pre-training methods have been proposed to enhance the power of GNNs. Specifically, a GNN is first pre-trained on a large-scale unlabeled graph and then fine-tuned on a separate small labeled graph for downstream…

The necessary integration of renewable energy sources, combined with the expanding scale of power networks, presents significant challenges in controlling modern power grids. Traditional control systems, which are human and…

The transition away from carbon-based energy sources poses several challenges for the operation of electricity distribution systems. Increasing shares of distributed energy resources (e.g. renewable energy generators, electric vehicles) and…

We study a recent class of models which uses graph neural networks (GNNs) to improve forecasting in multivariate time series. The core assumption behind these models is that there is a latent graph between the time series (nodes) that…

Wildfire forecasting is notoriously hard due to the complex interplay of different factors such as weather conditions, vegetation types and human activities. Deep learning models show promise in dealing with this complexity by learning…

We present distributed algorithms for training dynamic Graph Neural Networks (GNN) on large scale graphs spanning multi-node, multi-GPU systems. To the best of our knowledge, this is the first scaling study on dynamic GNN. We devise…

The Linear Assignment Problem (LAP) is a fundamental combinatorial optimization task with applications ranging from computer vision to logistics. Classical exact solvers such as the Hungarian and Jonker-Volgenant (LAPJV) algorithms…

The scalable solution of large sparse linear systems is a bottleneck in scientific computing and graph analysis. While algebraic multigrid (AMG) offers optimal linear scaling, its performance is severely constrained by the trade-off between…

Graph neural networks (GNNs) have achieved great success for a variety of tasks such as node classification, graph classification, and link prediction. However, the use of GNNs (and machine learning more generally) to solve combinatorial…