Graph Neural Networks (GNNs) have achieved remarkable success across various graph-based tasks but remain highly sensitive to distribution shifts. In this work, we focus on a prevalent yet underexplored phenomenon in graph generalization, Minimal Shift Flip (MSF)—where test samples that slightly deviate from the training distribution are abruptly misclassified. To interpret this phenomenon, we revisit MSF through the lens of Sharpness-Aware Minimization (SAM), which characterizes the local stability and sharpness of the loss landscape while providing a theoretical foundation for modeling generalization error. To quantify loss sharpness, we introduce the concept of Local Robust Radius, measuring the smallest perturbation required to flip a prediction and establishing a theoretical link between local stability and generalization. Building on this perspective, we further observe a continual decrease in the robust radius during training, indicating weakened local stability and an increasingly sharp loss landscape that gives rise to MSF. To jointly solve the MSF phenomenon and the intractability of radius, we develop an energy-based formulation that is theoretically proven to be monotonically correlated with the robust radius, offering a tractable and principled objective for modeling flatness and stability. Building on these insights, we propose an energy-driven generative augmentation framework (E2A) that leverages energy-guided latent perturbations to generate pseudo-OOD samples and enhance model generalization. Extensive experiments across multiple benchmarks demonstrate that E2A consistently improves graph OOD generalization, outperforming state-of-the-art baselines. Code is available at https://github.com/anders1123/E2A

The detection of anomalous tissue regions (ATRs) within affected tissues is crucial in clinical diagnosis and pathological studies. Conventional automated ATR detection methods, primarily based on histology images alone, falter in cases where ATRs and normal tissues have subtle visual differences. The recent spatial transcriptomics (ST) technology profiles gene expressions across tissue regions, offering a molecular perspective for detecting ATRs. However, there is a dearth of ATR detection methods that effectively harness complementary information from both histology images and ST. To address this gap, we propose MEATRD, a novel ATR detection method that integrates histology image and ST data. MEATRD is trained to reconstruct image patches and gene expression profiles of normal tissue spots (inliers) from their multimodal embeddings, followed by learning a one-class classification AD model based on latent multimodal reconstruction errors. This strategy harmonizes the strengths of reconstruction-based and one-class classification approaches. At the heart of MEATRD is an innovative masked graph dual-attention transformer (MGDAT) network, which not only facilitates cross-modality and cross-node information sharing but also addresses the model over-generalization issue commonly seen in reconstruction-based AD methods. Additionally, we demonstrate that modality-specific, task-relevant information is collated and condensed in multimodal bottleneck encoding generated in MGDAT, marking the first theoretical analysis of the informational properties of multimodal bottleneck encoding. Extensive evaluations across eight real ST datasets reveal MEATRD's superior performance in ATR detection, surpassing various state-of-the-art AD methods. Remarkably, MEATRD also proves adept at discerning ATRs that only show slight visual deviations from normal tissues.

This study investigates the self-rationalization framework constructed with a cooperative game, where a generator initially extracts the most informative segment from raw input, and a subsequent predictor utilizes the selected subset for its input. The generator and predictor are trained collaboratively to maximize prediction accuracy. In this paper, we first uncover a potential caveat: such a cooperative game could unintentionally introduce a sampling bias during rationale extraction. Specifically, the generator might inadvertently create an incorrect correlation between the selected rationale candidate and the label, even when they are semantically unrelated in the original dataset. Subsequently, we elucidate the origins of this bias using both detailed theoretical analysis and empirical evidence. Our findings suggest a direction for inspecting these correlations through attacks, based on which we further introduce an instruction to prevent the predictor from learning the correlations. Through experiments on six text classification datasets and two graph classification datasets using three network architectures (GRUs, BERT, and GCN), we show that our method significantly outperforms recent rationalization methods.

Leveraging high-quality joint representations from multimodal data can greatly enhance model performance in various machine-learning based applications. Recent multimodal learning methods, based on the multimodal information bottleneck (MIB) principle, aim to generate optimal MIB with maximal task-relevant information and minimal superfluous information via regularization. However, these methods often set regularization weights in an ad hoc manner and overlook imbalanced task-relevant information across modalities, limiting their ability to achieve optimal MIB. To address this gap, we propose a novel multimodal learning framework, Optimal Multimodal Information Bottleneck (OMIB), whose optimization objective guarantees the achievability of optimal MIB by setting the regularization weight within a theoretically derived bound. OMIB further addresses imbalanced task-relevant information by dynamically adjusting regularization weights per modality, ensuring the inclusion of all task-relevant information. Moreover, we establish a solid information-theoretical foundation for OMIB’s optimization and implement it under the variational approximation framework for computational efficiency. Finally, we empirically validate the OMIB’s theoretical properties on synthetic data and demonstrate its superiority over the state-of-the-art benchmark methods in various downstream tasks.

Out-of-distribution generalization under distributional shifts remains a critical challenge for graph neural networks. Existing methods generally adopt the Invariant Risk Minimization (IRM) framework, requiring costly environment annotations or heuristically generated synthetic splits. To circumvent these limitations, in this work, we aim to develop an IRM-free method for capturing causal subgraphs. We first identify that causal subgraphs exhibit substantially smaller distributional variations than non-causal components across diverse environments, which we formalize as the Invariant Distribution Criterion and theoretically prove in this paper. Building on this criterion, we systematically uncover the quantitative relationship between distributional shift and representation norm for identifying the causal subgraph, and investigate its underlying mechanisms in depth. Finally, we propose an IRM-free method by introducing a norm-guided invariant distribution objective for causal subgraph discovery and prediction. Extensive experiments on two widely used benchmarks demonstrate that our method consistently outperforms state-of-the-art methods in graph generalization. Code is available at https://github.com/anders1123/IDG.

Abstract Rationalization is a framework that aims to build self-explanatory NLP models by extracting a subset of human-intelligible pieces of their inputting texts. It involves a cooperative game where a selector selects the most human-intelligible parts of the input as the rationale, followed by a predictor that makes predictions based on these selected rationales. Existing literature uses the cross-entropy between the model’s predictions and the ground-truth labels to measure the informativeness of the selected rationales, guiding the selector to choose better ones. In this study, we first theoretically analyze the objective of rationalization by decomposing it into two parts: the model-agnostic informativeness of the rationale candidates and the predictor’s degree of fit. We then provide various empirical evidence to support that, under this framework, the selector tends to sample from a limited small region, causing the predictor to overfit these localized areas. This results in a significant mismatch between the cross-entropy objective and the informativeness of the rationale candidates, leading to suboptimal solutions. To address this issue, we propose a simple yet effective method that introduces random vicinal1 perturbations to the selected rationale candidates. This approach broadens the predictor’s assessment to a vicinity around the selected rationale candidate. Compared to recent competitive methods, our method significantly improves rationale quality (by up to 6.6%) across six widely used classification datasets. The term “vicinal” is borrowed from vicinal risk minimization (Chapelle et al., 2000); “vicinal” means neighboring or adjacent.

Few-shot intent classification and slot filling are important but challenging tasks due to the scarcity of finely labeled data. Therefore, current works first train a model on source domains with sufficiently labeled data, and then transfer the model to target domains where only rarely labeled data is available. However, experience transferring as a whole usually suffers from gaps that exist among source domains and target domains. For instance, transferring domain-specific-knowledge-related experience is difficult. To tackle this problem, we propose a new method that explicitly decouples the transferring of general-semantic-representation-related experience and the domain-specific-knowledge-related experience. Specifically, for domain-specific-knowledge-related experience, we design two modules to capture intent-slot relation and slot-slot relation respectively. Extensive experiments on Snips and FewJoint datasets show that our method achieves state-of-the-art performance. The method improves the joint accuracy metric from 27.72% to 42.20% in the 1-shot setting, and from 46.54% to 60.79% in the 5-shot setting.

Rationalization models, which select a subset of input text as rationale—crucial for humans to understand and trust predictions—have recently emerged as a prominent research area in eXplainable Artificial Intelligence (XAI). However, most of previous studies mainly focus on improving the quality of the rationale, ignoring its robustness to malicious attack. Specifically, whether the rationalization models can still generate high-quality rationale under the adversarial attack remains unknown. To explore this, this paper proposes UAT2E, which aims to undermine the explainability of rationalization models without altering their predictions, thereby eliciting distrust in these models from human users. UAT2E employs the gradient-based search on triggers and then inserts them into the original input to conduct both the non-target and target attack. Experimental results on five datasets reveal the vulnerability of rationalization models in terms of explanation, where they tend to select more meaningless tokens under attacks. Based on this, we make a series of recommendations for improving rationalization models in terms of explanation.

This article introduces PAGE, a parameterized generative interpretive framework. PAGE is capable of providing faithful explanations for any graph neural network without necessitating prior knowledge or internal details. Specifically, we train the autoencoder to generate explanatory substructures by designing appropriate training strategy. Due to the dimensionality reduction of features in the latent space of the autoencoder, it becomes easier to extract causal features leading to the model’s output, which can be easily employed to generate explanations. To accomplish this, we introduce an additional discriminator to capture the causality between latent causal features and the model’s output. By designing appropriate optimization objectives, the well-trained discriminator can be employed to constrain the encoder in generating enhanced causal features. Finally, these features are mapped to substructures of the input graph through the decoder to serve as explanations. Compared to existing methods, PAGE operates at the sample scale rather than nodes or edges, eliminating the need for perturbation or encoding processes as seen in previous methods. Experimental results on both artificially synthesized and real-world datasets demonstrate that our approach not only exhibits the highest faithfulness and accuracy but also significantly outperforms baseline models in terms of efficiency.

Rationalization empowers deep learning models with self-explaining capabilities through a cooperative game, where a generator selects a semantically consistent subset of the input as a rationale, and a subsequent predictor makes predictions based on the selected rationale. In this paper, we discover that rationalization is prone to a problem named rationale shift, which arises from the algorithmic bias of the cooperative game. Rationale shift refers to a situation where the semantics of the selected rationale may deviate from the original input, but the predictor still produces accurate predictions based on the deviation, resulting in a compromised generator with misleading feedback. To address this issue, we first demonstrate the importance of the alignment between the rationale and the full input through both empirical observations and theoretical analysis. Subsequently, we introduce a novel approach called DAR (Discriminatively Aligned Rationalization), which utilizes an auxiliary module pretrained on the full input to discriminatively align the selected rationale and the original input. We theoretically illustrate how DAR accomplishes the desired alignment, thereby overcoming the rationale shift problem. The experiments on two widely used real-world benchmarks show that the proposed method significantly improves the explanation quality (measured by the overlap between the model-selected explanation and the human-annotated rationale) as compared to state-of-the-art techniques. Additionally, results on two synthetic settings further validate the effectiveness of DAR in addressing the rationale shift problem.

An important line of research in the field of explainability is to extract a small subset of crucial rationales from the full input. The most widely used criterion for rationale extraction is the maximum mutual information (MMI) criterion. However, in certain datasets, there are spurious features non-causally correlated with the label and also get high mutual information, complicating the loss landscape of MMI. Although some penalty-based methods have been developed to penalize the spurious features (e.g., invariance penalty, intervention penalty, etc) to help MMI work better, these are merely remedial measures. In the optimization objectives of these methods, spurious features are still distinguished from plain noise, which hinders the discovery of causal rationales. This paper aims to develop a new criterion that treats spurious features as plain noise, allowing the model to work on datasets rich in spurious features as if it were working on clean datasets, thereby making rationale extraction easier. We theoretically observe that removing either plain noise or spurious features from the input does not alter the conditional distribution of the remaining components relative to the task label. However, significant changes in the conditional distribution occur only when causal features are eliminated. Based on this discovery, the paper proposes a criterion for \textbf{M}aximizing the \textbf{R}emaining \textbf{D}iscrepancy (MRD). Experiments on six widely used datasets show that our MRD criterion improves rationale quality (measured by the overlap with human-annotated rationales) by up to $10.4\%$ as compared to several recent competitive MMI variants. Code: \url{https://github.com/jugechengzi/Rationalization-MRD}.

Rationalization is to employ a generator and a predictor to construct a self-explaining NLP model in which the generator selects a subset of human-intelligible pieces of the input text to the following predictor.However, rationalization suffers from two key challenges, i.e., spurious correlation and degeneration, where the predictor overfits the spurious or meaningless pieces solely selected by the not-yet well-trained generator and in turn deteriorates the generator.Although many studies have been proposed to address the two challenges, they are usually designed separately and do not take both of them into account.In this paper, we propose a simple yet effective method named MGR to simultaneously solve the two problems.The key idea of MGR is to employ multiple generators such that the occurrence stability of real pieces is improved and more meaningful pieces are delivered to the predictor.Empirically 1 , we show that MGR improves the F1 score by up to 20.9% as compared to state-of-the-art methods.

A self-explaining rationalization model is generally constructed by a cooperative game where a generator selects the most human-intelligible pieces from the input text as rationales, followed by a predictor that makes predictions based on the selected rationales. However, such a cooperative game may incur the degeneration problem where the predictor overfits to the uninformative pieces generated by a not yet well-trained generator and in turn, leads the generator to converge to a sub-optimal model that tends to select senseless pieces. In this paper, we theoretically bridge degeneration with the predictor's Lipschitz continuity. Then, we empirically propose a simple but effective method named DR, which can naturally and flexibly restrain the Lipschitz constant of the predictor, to address the problem of degeneration. The main idea of DR is to decouple the generator and predictor to allocate them with asymmetric learning rates. A series of experiments conducted on two widely used benchmarks have verified the effectiveness of the proposed method. Codes: https://github.com/jugechengzi/Rationalization-DR.

Rationalization aims to strengthen the interpretability of NLP models by extracting a subset of human-intelligible pieces of their inputting texts. Conventional works generally employ the maximum mutual information (MMI) criterion to find the rationale that is most indicative of the target label. However, this criterion can be influenced by spurious features that correlate with the causal rationale or the target label. Instead of attempting to rectify the issues of the MMI criterion, we propose a novel criterion to uncover the causal rationale, termed the Minimum Conditional Dependence (MCD) criterion, which is grounded on our finding that the non-causal features and the target label are \emph{d-separated} by the causal rationale. By minimizing the dependence between the non-selected parts of the input and the target label conditioned on the selected rationale candidate, all the causes of the label are compelled to be selected. In this study, we employ a simple and practical measure for dependence, specifically the KL-divergence, to validate our proposed MCD criterion. Empirically, we demonstrate that MCD improves the F1 score by up to 13.7% compared to previous state-of-the-art MMI-based methods. Our code is in an anonymous repository: https://anonymous.4open.science/r/MCD-CE88.

Rationalization aims to strengthen the interpretability of NLP models by extracting a subset of human-intelligible pieces of their inputting texts. Conventional works generally employ a two-phase model in which a generator selects the most important pieces, followed by a predictor that makes predictions based on the selected pieces. However, such a two-phase model may incur the degeneration problem where the predictor overfits to the noise generated by a not yet well-trained generator and in turn, leads the generator to converge to a suboptimal model that tends to select senseless pieces. To tackle this challenge, we propose Folded Rationalization (FR) that folds the two phases of the rationale model into one from the perspective of text semantic extraction. The key idea of FR is to employ a unified encoder between the generator and predictor, based on which FR can facilitate a better predictor by access to valuable information blocked by the generator in the traditional two-phase model and thus bring a better generator. Empirically, we show that FR improves the F1 score by up to 10.3% as compared to state-of-the-art methods.

Logistic regression (LR) is the most commonly used loss function in multi-label image classification. However, it suffers from class imbalance problem caused by the huge difference in quantity between positive and negative samples as well as between different classes. First, we find that feeding randomly generated noise samples into an LR classifier is an effective way to detect class imbalances, and further define an informative imbalance metric named inference tendency based on noise sample analysis. Second, we design an efficient moving average based method for calculating inference tendency, which can be easily done during training with negligible overhead. Third, two novel rectification methods called extremum shift (ES) and tendency constraint (TC) are designed to offset or constrain inference tendency in the loss function, and mitigate class imbalances significantly. Finally, comparative experiments with Resnet on Microsoft COCO, NUS-WIDE and DeepFashion demonstrate the effectiveness of inference tendency and the superiority of our approach over the baseline LR and several state-of-the-art alternatives.

It is critical to use automated generators for synthetic models and data given the sparsity of benchmark models for empirical analysis and the cost of generating models by hand. We describe an automated generator for benchmark models that is based on using a compositional modeling framework and employs graphical models for the system topology. We propose a three-step process for synthetic model generation: 1) domain analysis; 2) topology generation; and 3) system-level behavioral model generation. To demonstrate our approach on two highly different domains, we generate models using this process for circuits drawn from the International Symposium on Circuits and Systems benchmark suite and a process-control system. We then analyze the synthetic models according to two criteria: 1) topological fidelity and 2) diagnostic efficiency. Based on this comparison, we identify parameters necessary for the autogenerated models to generate benchmark diagnosis circuit and process-control models with realistic properties.