7 papers
How Expressive are Knowledge Graph Foundation Models?
Xingyue Huang, Pablo Barceló, Michael M. Bronstein +4
Knowledge Graph Foundation Models (KGFMs) are at the frontier for deep learning on knowledge graphs (KGs), as they can generalize to completely novel knowledge graphs with differen…
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba +5
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crysta…
Fully-inductive Node Classification on Arbitrary Graphs
Jianan Zhao, Zhaocheng Zhu, Mikhail Galkin +3
One fundamental challenge in graph machine learning is generalizing to new graphs. Many existing methods following the inductive setup can generalize to test graphs with new struct…
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks
Maya Bechler-Speicher, Ben Finkelshtein, Fabrizio Frasca +9
While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and rele…
TGB 2.0: A Benchmark for Learning on Temporal Knowledge Graphs and Heterogeneous Graphs
Julia Gastinger, Shenyang Huang, Mikhail Galkin +9
Multi-relational temporal graphs are powerful tools for modeling real-world data, capturing the evolving and interconnected nature of entities over time. Recently, many novel model…
Deconstructing equivariant representations in molecular systems
Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret
Recent equivariant models have shown significant progress in not just chemical property prediction, but as surrogates for dynamical simulations of molecules and materials. Many of…