Graph Neural Networks (GNNs) have emerged as a powerful, differentiable class of learning models for graph-structured systems. Their ability to generalize across topologies opens the prospect of a surrogate for combined structural and parametric optimization, which classical metamodels cannot offer. Supply chains are a natural target, yet the use of GNN surrogates for supply chain problems is largely unexplored. This paper lays the foundation, presents initial steps, and discusses key research directions. As a foundation, we formulate the problem and create a large public training dataset of programmatically generated supply chain graphs with input parameters and steady-state performance metrics obtained using our SupplyNetPy simulation library. As initial steps, we explore GNN architectures that work well as surrogates for node- and network-level predictions, and analyze their accuracy-compute trade-off against simulation. Most importantly, we outline the exciting directions this opens, namely gradient-based optimization over topology, fast design-space exploration, and sensitivity analysis.
Curvature notions on graphs, particularly Ollivier-Ricci and Forman, have emerged as powerful tools for addressing fundamental issues in Graph Neural Networks (GNNs) such as oversmoothing and oversquashing, but rely almost exclusively on local edge-level comparisons and therefore…
Accurate fault location is critical for distribution network reliability. However, increasing distributed energy resource (DER) penetration complicates fault location due to intermittent generation and bidirectional power flows that reshape fault signatures. Spatio-Temporal Graph…
Chemists and materials scientists increasingly use machine learning models, such as graph neural networks (GNNs), to predict properties of molecules and the outcomes of their reactions. Beyond predictive performance, understanding how these models organize chemical information in…
In this work, we explore how the inference time of a Transformer Neural Network can be efficiently optimized with applications to real-time anomaly detection in financial time series. The financial time series are price series such as asset prices. Unfortunately, the data is ofte…
High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/structural disorder pose significant challenge for accurate property prediction. Graph neural networks (…
Estimating heat-related mortality risk is a core task in environmental epidemiology, typically addressed with Distributed Lag Non-linear Models (DLNMs); interpretable exposure-response surfaces fitted to temperature-mortality time series. DLNMs are effective but ignore demographi…