Pure Transformers are Powerful Graph LearnersJinwoo Kim, Tien Dat Nguyen, Seonwoo Min et al.
We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale graph dataset (PCQM4Mv2), our method coined Tokenized Graph Transformer (TokenGT) achieves significantly better results compared to GNN baselines and competitive results compared to Transformer variants with sophisticated graph-specific inductive bias. Our implementation is available at https://github.com/jw9730/tokengt.
Learning Probabilistic Symmetrization for Architecture Agnostic EquivarianceJinwoo Kim, Tien Dat Nguyen, Ayhan Suleymanzade et al.
We present a novel framework to overcome the limitations of equivariant architectures in learning functions with group symmetries. In contrary to equivariant architectures, we use an arbitrary base model such as an MLP or a transformer and symmetrize it to be equivariant to the given group by employing a small equivariant network that parameterizes the probabilistic distribution underlying the symmetrization. The distribution is end-to-end trained with the base model which can maximize performance while reducing sample complexity of symmetrization. We show that this approach ensures not only equivariance to given group but also universal approximation capability in expectation. We implement our method on various base models, including patch-based transformers that can be initialized from pretrained vision transformers, and test them for a wide range of symmetry groups including permutation and Euclidean groups and their combinations. Empirical tests show competitive results against tailored equivariant architectures, suggesting the potential for learning equivariant functions for diverse groups using a non-equivariant universal base architecture. We further show evidence of enhanced learning in symmetric modalities, like graphs, when pretrained from non-symmetric modalities, like vision. Code is available at https://github.com/jw9730/lps.