{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/conditional-prediction-roc-bands-for-graph","title":"Conditional Prediction ROC Bands for Graph Classification","arxiv_id":"2410.15239","date":"2024-10-20","proceeding":null,"authors":["Yujia Wu","Bo Yang","Elynn Chen","Yuzhou Chen","Zheshi Zheng"],"abstract":"Graph classification in medical imaging and drug discovery requires accuracy and robust uncertainty quantification. To address this need, we introduce Conditional Prediction ROC (CP-ROC) bands, offering uncertainty quantification for ROC curves and robustness to distributional shifts in test data. Although developed for Tensorized Graph Neural Networks (TGNNs), CP-ROC is adaptable to general Graph Neural Networks (GNNs) and other machine learning models. We establish statistically guaranteed coverage for CP-ROC under a local exchangeability condition. This addresses uncertainty challenges for ROC curves under non-iid setting, ensuring reliability when test graph distributions differ from training data. Empirically, to establish local exchangeability for TGNNs, we introduce a data-driven approach to construct local calibration sets for graphs. Comprehensive evaluations show that CP-ROC significantly improves prediction reliability across diverse tasks. This method enhances uncertainty quantification efficiency and reliability for ROC curves, proving valuable for real-world applications with non-iid objects.","url_abs":"https://arxiv.org/abs/2410.15239v1","url_pdf":"https://arxiv.org/pdf/2410.15239v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"conditional-prediction-roc-bands-for-graph","repo_url":"https://github.com/CS-SAIL/UQ-GNN-ROC","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"classification-1","task_name":"Classification"},{"task_slug":"drug-discovery","task_name":"Drug Discovery"},{"task_slug":"graph-classification","task_name":"Graph Classification"},{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":"uncertainty-quantification","task_name":"Uncertainty Quantification"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}