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.
This work presents a novel approach for adapting neural network architecture along the depth based on a posteriori error estimation. By formulating neural network training as a continuous-time optimal control problem, we derive rigorous error estimates that quantify how approxima…
Graph neural networks (GNNs) are increasingly deployed in real-world applications where distribution shift is un-avoidable. However, how such shifts affect model calibration, defined as the agreement between predictive confidence and actual accuracy, remains poorly understood, an…
Reliable and low-latency NR-V2X communications are essential for smart mobility in dense urban environments. However, limited Road-Side Unit (RSU) density, frequent non-line-of-sight conditions, and highly dynamic vehicular topologies often prevent many Connected and Automated Ve…
Traditional Predictive Digital Twins often remain geometrically rigid, requiring extensive retraining or fine-tuning whenever the underlying physical domain or boundary conditions change. To overcome this limitation, we present a novel framework for \textit{Zero-Shot Digital Twin…
Graph Neural Network (GNN) inference on billion-scale graphs is challenging due to the large memory footprint of features and embeddings and high disk I/O costs in out-of-core settings. Existing distributed GNN systems incur high communication times and infrastructure costs, whil…
Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics. In this work, we introduce a parameter-efficient Tri-Bran…