On the Potential of Graph Neural Networks as Metamodels for Supply Chain Optimization: Dataset, Architectures, and Directions

Inventory and distribution planning in Physical Internet networks requires coordinating factory-hub assignments, factory supply, lateral transshipment among collaborative hubs, retailer deliveries, and shortages. The problem combines discrete assignment decisions with interdependent continuous flows, while uncertain operating costs make robust planning more difficult. This study formulates deterministic and min-max regret models for a three-echelon network of factories, hubs, and retailers and develops a graph neural network-guided genetic algorithm (GNN-GA) for the assignment decisions. The GNN estimates hub-specific factory-selection probabilities that are used to construct the initial GA population and adapt mutation according to prediction uncertainty. Each previously unseen candidate assignment is evaluated by solving the remaining continuous-flow problem to LP optimality. Simulated annealing, a standard GA, and GNN-GA are compared on 15 instances using matched random seeds and fixed limits on distinct assignment evaluations. Because the evaluation budgets for test Instances 13-15 are smaller than the nominal population size, these experiments primarily assess the quality of learned initialization rather than multi-generation evolutionary search. A separate 400-evaluation experiment on exact test Instance 13 permits three complete offspring generations and a partial fourth pass, with GNN-GA outperforming GA in all 10 matched runs. Three independently generated exact-solvable instances provide a separate test of transfer. Ablation results show that learned initialization provides most of the improvement, while entropy-guided mutation has a smaller, instance-dependent effect. Per-instance solution times include GNN inference and search but exclude model training and one-time model setup.

This paper introduces SupplyNetPy, an open-source, well-documented Python library for modeling and discrete-event simulation of supply chain networks with arbitrary multi-echelon structures. It supports multiple replenishment policies, perishable inventory, node disruptions, and stochastic demand and lead times. All components are extensible via inheritance. Users describe a supply chain as a graph with node and link attributes, while the library handles simulation, providing logs and extensive node and network level performance reports. This paper presents the motivation, design, key features, and architecture of SupplyNetPy, along with detailed validation results (against analytical benchmarks, a commercial tool, and a published case study). A key motivation behind SupplyNetPy's development is programmatic generation and simulation of complex models, enabling design-space exploration, what-if analysis, training data generation, and supply chain digital twins.

Graph neural networks are usually treated as auxiliaries for combinatorial optimization: they imitate algorithms, guide search, or supply scores to classical procedures. We show that this auxiliary role is not intrinsic. A GNN can itself be a heuristic. For the Euclidean Travelling Salesman Problem, we train a non-autoregressive GNN with no labels, rewards, sequential decoding, search, or local improvement. A differentiable Hamiltonian-cycle objective is the only supervision. The trained model produces a complete tour in one forward pass, while dropout and snapshots from a single training trajectory provide solution diversity without engineered moves. The heuristic is therefore learned, not programmed. It is also fast: batched inference remains in the millisecond regime on GPUs. Experiments on TSP100, TSP200, and TSP500 show that the model consistently improves over nearest-neighbor greedy baselines. These results identify unsupervised GNNs as a class of fast learned heuristics for combinatorial optimization.