On Explaining Equivariant Graph Networks via Improved Relevance Propagation
Authors: Hongyi Ling, Haiyang Yu, Zhimeng Jiang, Na Zou, Shuiwang Ji
ICML 2025 | Venue PDF | Archive PDF | Plain Text | LLM Run Details
| Reproducibility Variable | Result | LLM Response |
|---|---|---|
| Research Type | Experimental | Through experiments on both synthetic and real-world datasets, our method demonstrates its capability to identify critical geometric structures and outperform alternative baselines. |
| Researcher Affiliation | Academia | 1Department of Computer Science and Engineering, Texas A&M University, Texas, USA 2Department of Industrial Engineering, University of Houston, Texas, USA. |
| Pseudocode | No | The paper describes the methodology using mathematical formulations and descriptive text, but does not include any explicitly labeled 'Pseudocode' or 'Algorithm' blocks. |
| Open Source Code | Yes | Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/). |
| Open Datasets | Yes | In addition to synthetic datasets containing perfect 3D geometric shapes, we evaluate our method on three real-world datasets, including the Structural Classification of Proteins (SCOP), Bio Li P, and Actstrack. The SCOP database (Murzin et al., 1995; Andreeva et al., 2007; Chandonia et al., 2019) is a predominantly manually curated classification of protein structural domains... Bio Li P (Yang et al., 2012; Zhang et al., 2024) is a semi-manually curated database dedicated to high-quality ligand-protein interactions... Acts Track (Miao et al., 2023) is a particle tracking simulation dataset in high-energy physics. |
| Dataset Splits | No | The paper mentions using 'training and validation datasets' for SCOP by referencing external papers (Hou et al., 2018; Hermosilla et al., 2020), and mentions a 'test dataset' for Bio Li P, but does not provide explicit percentages, sample counts, or detailed splitting methodologies for all datasets, particularly the synthetic Shapes and Spiral Noise datasets. |
| Hardware Specification | Yes | We use NVIDIA RTX A6000 GPUs for all our experiments. |
| Software Dependencies | No | The paper does not provide specific version numbers for any software dependencies or libraries used in the experiments. |
| Experiment Setup | Yes | Table 4 provides details on the number of layers, the number of hidden equivariant features, and the highest order of equivariant feature lmax in the TFN. |