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Graph neural networks extrapolate out-of-distribution for shortest paths (arxiv.org)
2 points by calebkaiser on Mar 31, 2025 | hide | past | pdf | discuss on HN

In plain words: Training a graph network on a few small shortest-path examples with a penalty favoring simple solutions makes it learn the classic step-by-step shortest-path algorithm exactly. It then solves shortest paths on graphs of any size, a guarantee usual training does not give.

Abstract

Neural networks (NNs), despite their success and wide adoption, still struggle to extrapolate out-of-distribution (OOD), i.e., to inputs that are not well-represented by their training dataset. Addressing the OOD generalization gap is crucial when models are deployed in environments significantly different from the training set, such as applying Graph Neural Networks (GNNs) trained on small graphs to large, real-world graphs. One promising approach for achieving robust OOD generalization is the framework of neural algorithmic alignment, which incorporates ideas from classical algorithms by designing neural architectures that resemble specific algorithmic paradigms (e.g. dynamic programming). The hope is that trained models of this form would have superior OOD capabilities, in much the same way that classical algorithms work for all instances. We rigorously analyze the role of algorithmic alignment in achieving OOD generalization, focusing on graph neural networks (GNNs) applied to the canonical shortest path problem. We prove that GNNs, trained to minimize a sparsity-regularized loss over a small set of shortest path instances, exactly implement the Bellman-Ford (BF) algorithm for shortest paths. In fact, if a GNN minimizes this loss within an error of $ε$, it implements the BF algorithm with an error of $O(ε)$. Consequently, despite limited training data, these GNNs are guaranteed to extrapolate to arbitrary shortest-path problems, including instances of any size. Our empirical results support our theory by showing that NNs trained by gradient descent are able to minimize this loss and extrapolate in practice.

Robert R. Nerem, Samantha Chen, Sanjoy Dasgupta, Yusu Wang
arXiv:2503.19173 · cs.LG, cs.DS · submitted Mar 24, 2025 · updated Mar 31, 2025
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