Vision Transformer Neural Architecture Search for Out-of-Distribution Generalization: Benchmark and Insights

While Vision Transformer (ViT) have achieved success across various machine learning tasks, deploying them in real-world scenarios faces a critical challenge: generalizing under Out-of-Distribution (OoD) shifts. A crucial research gap remains in understanding how to design ViT architectures – both manually and automatically – to excel in OoD generalization. To address this gap, we introduce OoD-ViT-NAS, the first systematic benchmark for ViT Neural Architecture Search (NAS) focused on OoD generalization. This comprehensive benchmark includes 3,000 ViT architectures of varying model computational budgets evaluated on common large-scale OoD datasets. With this comprehensive benchmark at hand, we analyze the factors that contribute to the OoD generalization of ViT architecture. Our analysis uncovers several key insights. Firstly, we show that ViT architecture designs have a considerable impact on OoD generalization. Secondly, we observe that In-Distribution (ID) accuracy might not be a very good indicator of OoD accuracy. This underscores the risk that ViT architectures optimized for ID accuracy might not perform well under OoD shifts. Thirdly, we conduct the first study to explore NAS for ViT’s OoD robustness. Specifically, we study 9 Training-free NAS for their OoD generalization performance on our benchmark. We observe that existing Training-free NAS are largely ineffective in predicting OoD accuracy despite their effectiveness at predicting ID accuracy. Moreover, simple proxies like #Param or #Flop surprisingly outperform more complex Training-free NAS in predicting ViTs OoD accuracy. Finally, we study how ViT architectural attributes impact OoD generalization. We discover that increasing embedding dimensions of a ViT architecture generally can improve the OoD generalization. We show that ViT architectures in our benchmark exhibit a wide range of OoD accuracy, with up to 11.85% for some OoD shift, prompting the importance to study ViT architecture design for OoD. We firmly believe that our OoD-ViT-NAS benchmark and our analysis can catalyze and streamline important research on understanding how ViT architecture designs influence OoD generalization. Our OoD-NAS-ViT benchmark and code are available at https://hosytuyen.github.io/projects/OoD-ViT-NAS