# Conditional Prediction ROC Bands for Graph Classification

arXiv: https://arxiv.org/abs/2410.15239 · HTML: https://mlsanity.com/paper/2410.15239/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Builds on 39 of its 61 references that are in the map.
- First posted on arXiv 20 Oct 2024.

## Builds on (most cited first, 30 of 39)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Graph Neural Networks: A Review of Methods and Applications](https://mlsanity.com/paper/1812.08434/) (2018)
- [Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning](https://mlsanity.com/paper/1801.07606/) (2018)
- [Conformalized Quantile Regression](https://mlsanity.com/paper/1905.03222/) (2019)
- [Conformal Prediction Under Covariate Shift](https://mlsanity.com/paper/1904.06019/) (2019)
- [Classification with Valid and Adaptive Coverage](https://mlsanity.com/paper/2006.02544/) (2020)
- [Adaptive Conformal Inference Under Distribution Shift](https://mlsanity.com/paper/2106.00170/) (2021)
- [Uncertainty Sets for Image Classifiers using Conformal Prediction](https://mlsanity.com/paper/2009.14193/) (2020)
- [Distribution-Free, Risk-Controlling Prediction Sets](https://mlsanity.com/paper/2101.02703/) (2021)
- [Persistence Images: A Stable Vector Representation of Persistent Homology](https://mlsanity.com/paper/1507.06217/) (2015)
- [An introduction to Topological Data Analysis: fundamental and practical aspects for data scientists](https://mlsanity.com/paper/1710.04019/) (2017)
- [Adaptive Conformal Predictions for Time Series](https://mlsanity.com/paper/2202.07282/) (2022)
- [Conformal Prediction With Conditional Guarantees](https://mlsanity.com/paper/2305.12616/) (2023)
- [Conformal Inference of Counterfactuals and Individual Treatment Effects](https://mlsanity.com/paper/2006.06138/) (2020)
- [Graph Learning: A Survey](https://mlsanity.com/paper/2105.00696/) (2021)
- [Localized Conformal Prediction: A Generalized Inference Framework for Conformal Prediction](https://mlsanity.com/paper/2106.08460/) (2021)
- [Class-Conditional Conformal Prediction with Many Classes](https://mlsanity.com/paper/2306.09335/) (2023)
- [Image-to-Image Regression with Distribution-Free Uncertainty Quantification and Applications in Imaging](https://mlsanity.com/paper/2202.05265/) (2022)
- [Bayesian Graph Neural Networks with Adaptive Connection Sampling](https://mlsanity.com/paper/2006.04064/) (2020)
- [Uncertainty Quantification over Graph with Conformalized Graph Neural Networks](https://mlsanity.com/paper/2305.14535/) (2023)
- [Selection by Prediction with Conformal p-values](https://mlsanity.com/paper/2210.01408/) (2022)
- [Sensitivity Analysis of Individual Treatment Effects: A Robust Conformal Inference Approach](https://mlsanity.com/paper/2111.12161/) (2021)
- [Tensor Regression Networks](https://mlsanity.com/paper/1707.08308/) (2017)
- [With Malice Towards None: Assessing Uncertainty via Equalized Coverage](https://mlsanity.com/paper/1908.05428/) (2019)
- [Conformal Sensitivity Analysis for Individual Treatment Effects](https://mlsanity.com/paper/2112.03493/) (2021)
- [Uncertainty Quantification of Sparse Travel Demand Prediction with Spatial-Temporal Graph Neural Networks](https://mlsanity.com/paper/2208.05908/) (2022)
- [Constrained Factor Models for High-Dimensional Matrix-Variate Time Series](https://mlsanity.com/paper/1710.06075/) (2017)

## Built on by (most cited first, 3 of 3)

- [TEAFormers: TEnsor-Augmented Transformers for Multi-Dimensional Time Series Forecasting](https://mlsanity.com/paper/2410.20439/) (2024)
- [ACT-Tensor: Tensor Completion Framework for Financial Dataset Imputation](https://mlsanity.com/paper/2508.01861/) (2025)
- [Dual-Channel Tensor Neural Networks: Finite-Sample Theory and Conformal Structure Selection](https://mlsanity.com/paper/2605.19122/) (2026)

## Abstract (arXiv)

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.