Can You Hear Me Now? A Benchmark for Long-Range Graph Propagation
This addresses a fundamental problem in GNN research for applications in science, such as chemistry, by providing a rigorous benchmark, but it is incremental as it builds on existing evaluation methods.
The authors tackled the challenge of long-range interactions in graph neural networks by introducing the ECHO benchmark, which includes synthetic tasks and real-world datasets, revealing performance gaps in existing GNNs and setting a new evaluation standard.
Effectively capturing long-range interactions remains a fundamental yet unresolved challenge in graph neural network (GNN) research, critical for applications across diverse fields of science. To systematically address this, we introduce ECHO (Evaluating Communication over long HOps), a novel benchmark specifically designed to rigorously assess the capabilities of GNNs in handling very long-range graph propagation. ECHO includes three synthetic graph tasks, namely single-source shortest paths, node eccentricity, and graph diameter, each constructed over diverse and structurally challenging topologies intentionally designed to introduce significant information bottlenecks. ECHO also includes two real-world datasets, ECHO-Charge and ECHO-Energy, which define chemically grounded benchmarks for predicting atomic partial charges and molecular total energies, respectively, with reference computations obtained at the density functional theory (DFT) level. Both tasks inherently depend on capturing complex long-range molecular interactions. Our extensive benchmarking of popular GNN architectures reveals clear performance gaps, emphasizing the difficulty of true long-range propagation and highlighting design choices capable of overcoming inherent limitations. ECHO thereby sets a new standard for evaluating long-range information propagation, also providing a compelling example for its need in AI for science.