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This paper introduces SCARCE, a novel framework for label-free graph representation learning that enhances out-of-distribution generalization by using adversarial confusion to suppress spurious correlations. By theoretically linking environment confusion to feature reweighting, the method achieves state-of-the-art performance on drug discovery datasets without relying on class labels during training. This advancement addresses a critical bottleneck in deploying graph neural networks for real-world scenarios where distribution shifts are common and labeled data is scarce.
Implicit Feature Reweighting for Label-Free Graph Generalization
arXiv:2610.29571v1 Announce Type: new Abstract: Graph-level out-of-distribution (OOD) generalization is critical for deploying graph neural networks in real-world applications where distribution shifts are inevitable. Existing approaches typically require class labels during representation learning to decide which substructures are predictive, limiting their applicability. We propose SCARCE, a label-free representation-learning framework that yields distribution-shift-robust graph representations from an environment partition of the training graphs alone, whether that partition comes from dataset metadata or, when none is available, from clustering a self-supervised embedding. Our method operates in two stages: (1) a variational graph autoencoder is warm-started for graph reconstruction; and (2) an adversarial confusion mechanism forces the encoder to produce representations from which a discriminator cannot distinguish environments, while preserving graph-reconstruction fidelity. We provide theoretical analysis showing that environment confusion contracts environment-discriminative directions in the representation space, which, under regularized downstream classifiers, is equivalent to imposing a stronger directional penalty on environment-associated features. This feature-reweighting mechanism reduces reliance on spurious correlations without erasing information, offering a label-free, continuous relaxation of last-layer reweighting methods. Experiments on a controlled synthetic datasets and the DrugOOD datasets show that SCARCE achieves state-of-the-art OOD generalization among label-free methods, using no class labels during representation learning.
Abstract:Graph-level out-of-distribution (OOD) generalization is critical for deploying graph neural networks in real-world applications where distribution shifts are inevitable. Existing approaches typically require class labels during representation learning to decide which substructures are predictive, limiting their applicability. We propose SCARCE, a label-free representation-learning framework that yields distribution-shift-robust graph representations from an environment partition of the training graphs alone, whether that partition comes from dataset metadata or, when none is available, from clustering a self-supervised embedding. Our method operates in two stages: (1) a variational graph autoencoder is warm-started for graph reconstruction; and (2) an adversarial confusion mechanism forces the encoder to produce representations from which a discriminator cannot distinguish environments, while preserving graph-reconstruction fidelity. We provide theoretical analysis showing that environment confusion contracts environment-discriminative directions in the representation space, which, under regularized downstream classifiers, is equivalent to imposing a stronger directional penalty on environment-associated features. This feature-reweighting mechanism reduces reliance on spurious correlations without erasing information, offering a label-free, continuous relaxation of last-layer reweighting methods. Experiments on a controlled synthetic datasets and the DrugOOD datasets show that SCARCE achieves state-of-the-art OOD generalization among label-free methods, using no class labels during representation learning.
Machine Learning (cs.LG)
arXiv:2610.29571 [cs.LG]
(or arXiv:2610.29571v1 [cs.LG] for this version)
https://doi.org/10.48550/arXiv.2610.29571 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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