5 accepted papers
Graph Transformers (GTs) have shown strong empirical performance, yet current architectures vary widely in their use of attention mechanisms, positional embeddings (PEs), and expressivity. Existing expressivity results are often tied to specific design choices and lack comprehensive empirical valida…
While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and relevance. Current benchmarking practices often lack focus on transformative, real-world applications, favoring narrow domai…
Graph neural network architectures aligned with the $k$-dimensional Weisfeiler--Leman ($k$-WL) hierarchy offer theoretically well-understood expressive power. However, these architectures often fail to deliver state-of-the-art predictive performance on real-world graphs, limiting their practical uti…
Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered…
The expressive power of graph learning architectures based on the $k$-dimensional Weisfeiler-Leman ($k$-WL) hierarchy is well understood. However, such architectures often fail to deliver solid predictive performance on real-world tasks, limiting their practical impact. In contrast, global attention…