Out-of-Distribution Generalization refers to the capability of a machine learning model to perform well on data samples that come from a distribution different from the one on which the model was trained. In other words, the model demonstrates effectiveness and accuracy in making predictions on examples that are outside the range of scenarios it encountered during the training phase.

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Calibrate Graph Neural Networks under Out-of-Distribution Nodes via Deep Q-learning

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Graph neural networks (GNNs) have achieved great success in dealing with graph-structured data that are prevalent in the real world. The core of graph neural networks is the message passing mechanism that aims to generate the embeddings of nodes by aggregating the neighboring node information. However, recent work suggests that GNNs also suffer the trustworthiness issues. Our empirical study shows that the calibration error of the in-distribution (ID) nodes would be exacerbated if a graph is mixed with out-of-distribution (OOD) nodes, and we assume that the noisy information from OOD nodes is the root for the worsened calibration error. Both previous study and our empirical study suggest that adjusting the weights of edges could be a promising way to reduce the adverse impact from the OOD nodes. However, how to precisely select the desired edges and modify the corresponding weights is not trivial, since the distribution of OOD nodes is unknown to us. To tackle this problem, we propose a Graph Edge Re-weighting via Deep Q-learning (GERDQ) framework to calibrate the graph neural networks. Our framework aims to explore the potential influence of the change of the edge weights on target ID nodes by sampling and traversing the edges in the graph, and we formulate this process as a Markov Decision Process (MDP). Many existing GNNs could be seamlessly incorporated into our framework. Experimental results show that when wrapped with our method, the existing GNN models can yield lower calibration error under OOD nodes as well as comparable accuracy compared to the original ones and other strong baselines. The source code is available at:https://github.com/DamoSWL/Calibration-GNN-OOD.

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Confidence and Dispersity Speak: Characterizing Prediction Matrix for Unsupervised Accuracy Estimation

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Confidence and Dispersity Speak: Characterizing Prediction Matrix for Unsupervised Accuracy Estimation This work aims to assess how well a model performs under distribution shifts without using labels. While recent methods study prediction confidence, this work reports prediction dispersity is another informative cue. Confidence reflects whether the individual prediction is certain; dispersity indicates how the overall predictions are distributed across all categories. Our key insight is that a well-performing model should give predictions with high confidence and high dispersity. That is, we need to consider both properties so as to make more accurate estimates. To this end, we use the nuclear norm that has been shown to be effective in characterizing both properties. Extensive experiments validate the effectiveness of nuclear norm for various models (e.g., ViT and ConvNeXt), different datasets (e.g., ImageNet and CUB-200), and diverse types of distribution shifts (e.g., style shift and reproduction shift). We show that the nuclear norm is more accurate and robust in accuracy estimation than existing methods. Furthermore, we validate the feasibility of other measurements (e.g., mutual information maximization) for characterizing dispersity and confidence. Lastly, we investigate the limitation of the nuclear norm, study its improved variant under severe class imbalance, and discuss potential directions.

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Confidence and Dispersity Speak – Characterizing Prediction Matrix for Unsupervised Accuracy Estimation

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This work aims to assess how well a model performs under distribution shifts without using labels. While recent methods study prediction confidence, this work reports prediction dispersity is another informative cue. Confidence reflects whether the individual prediction is certain, dispersity indicates how the overall predictions are distributed across all categories. Our key insight is that a well performing model should give predictions with high confidence and high dispersity. That is, we need to consider both properties so as to make more accurate estimates. To this end, we use the nuclear norm that has been shown to be effective in characterizing both properties. Extensive experiments validate the effectiveness of nuclear norm for various models (e.g., ViT and ConvNeXt), different datasets (e.g., ImageNet and CUB 200), and diverse types of distribution shifts (e.g., style shift and reproduction shift). We show that the nuclear norm is more accurate and robust in accuracy estimation than existing methods. Furthermore, we validate the feasibility of other measurements (e.g., mutual information maximization) for characterizing dispersity and confidence. Lastly, we investigate the limitation of the nuclear norm, study its improved variant under severe class imbalance, and discuss potential directions.

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