Graph neural networks (GNNs) have shown superiority in many prediction tasks over graphs due to their impressive capability of capturing nonlinear relations in graph-structured data. However, for node classification tasks, often, only marginal improvement of GNNs has been observed in practice over their linear counterparts. Previous works provide very few understandings of this phenomenon. In this work, we resort to Bayesian learning to give an in-depth investigation of the functions of non-linearity in GNNs for node classification tasks. Given a graph generated from the statistical model CSBM, we observe that the max-a-posterior estimation of a node label given its own and neighbors' attributes consists of two types of non-linearity, the transformation of node attributes and a ReLU-activated feature aggregation from neighbors. The latter surprisingly matches the type of non-linearity used in many GNN models. By further imposing Gaussian assumption on node attributes, we prove that the superiority of those ReLU activations is only significant when the node attributes are far more informative than the graph structure, which nicely explains previous empirical observations. A similar argument is derived when there is a distribution shift of node attributes between the training and testing datasets. Finally, we verify our theory on both synthetic and real-world networks.

Explainable AI (XAI) is critical for building trust in complex machine learning models, yet mainstream attribution methods often provide an incomplete, static picture of a model's final state. By collapsing a feature's role into a single score, they are confounded by non-linearity and interactions. To address this, we introduce Feature-Function Curvature Analysis (FFCA), a novel framework that analyzes the geometry of a model's learned function. FFCA produces a 4-dimensional signature for each feature, quantifying its: (1) Impact, (2) Volatility, (3) Non-linearity, and (4) Interaction. Crucially, we extend this framework into Dynamic Archetype Analysis, which tracks the evolution of these signatures throughout the training process. This temporal view moves beyond explaining what a model learned to revealing how it learns. We provide the first direct, empirical evidence of hierarchical learning, showing that models consistently learn simple linear effects before complex interactions. Furthermore, this dynamic analysis provides novel, practical diagnostics for identifying insufficient model capacity and predicting the onset of overfitting. Our comprehensive experiments demonstrate that FFCA, through its static and dynamic components, provides the essential geometric context that transforms model explanation from simple quantification to a nuanced, trustworthy analysis of the entire learning process.

Subgraph matching is vital in knowledge graph (KG) question answering, molecule design, scene graph, code and circuit search, etc. Neural methods have shown promising results for subgraph matching. Our study of recent systems suggests refactoring them into a unified design space for graph matching networks. Existing methods occupy only a few isolated patches in this space, which remains largely uncharted. We undertake the first comprehensive exploration of this space, featuring such axes as attention-based vs. soft permutation-based interaction between query and corpus graphs, aligning nodes vs. edges, and the form of the final scoring network that integrates neural representations of the graphs. Our extensive experiments reveal that judicious and hitherto-unexplored combinations of choices in this space lead to large performance benefits. Beyond better performance, our study uncovers valuable insights and establishes general design principles for neural graph representation and interaction, which may be of wider interest.

Graph neural networks (GNNs) have shown superiority in many prediction tasks over graphs due to their impressive capability of capturing nonlinear relations in graph-structured data. However, for node classification tasks, often, only marginal improvement of GNNs has been observed in practice over their linear counterparts. Previous works provide very few understandings of this phenomenon. In this work, we resort to Bayesian learning to give an in-depth investigation of the functions of non-linearity in GNNs for node classification tasks. Given a graph generated from the statistical model CSBM, we observe that the max-a-posterior estimation of a node label given its own and neighbors' attributes consists of two types of non-linearity, the transformation of node attributes and a ReLU-activated feature aggregation from neighbors.

Graph neural networks (GNNs) have shown superiority in many prediction tasks over graphs due to their impressive capability of capturing nonlinear relations in graph-structured data. However, for node classification tasks, often, only marginal improvement of GNNs has been observed in practice over their linear counterparts. Previous works provide very few understandings of this phenomenon. In this work, we resort to Bayesian learning to give an in-depth investigation of the functions of non-linearity in GNNs for node classification tasks. Given a graph generated from the statistical model CSBM, we observe that the max-a-posterior estimation of a node label given its own and neighbors' attributes consists of two types of non-linearity, the transformation of node attributes and a ReLU-activated feature aggregation from neighbors.

The complexity of black-box algorithms can lead to various challenges, including the introduction of biases. These biases present immediate risks in the algorithms' application. It was, for instance, shown that neural networks can deduce racial information solely from a patient's X-ray scan, a task beyond the capability of medical experts. If this fact is not known to the medical expert, automatic decision-making based on this algorithm could lead to prescribing a treatment (purely) based on racial information. While current methodologies allow for the "orthogonalization" or "normalization" of neural networks with respect to such information, existing approaches are grounded in linear models. Our paper advances the discourse by introducing corrections for non-linearities such as ReLU activations. Our approach also encompasses scalar and tensor-valued predictions, facilitating its integration into neural network architectures. Through extensive experiments, we validate our method's effectiveness in safeguarding sensitive data in generalized linear models, normalizing convolutional neural networks for metadata, and rectifying pre-existing embeddings for undesired attributes.

Mixup is a regularization technique that artificially produces new samples using convex combinations of original training points. This simple technique has shown strong empirical performance, and has been heavily used as part of semi-supervised learning techniques such as mixmatch~\citep{berthelot2019mixmatch} and interpolation consistent training (ICT)~\citep{verma2019interpolation}. In this paper, we look at Mixup through a \emph{representation learning} lens in a semi-supervised learning setup. In particular, we study the role of Mixup in promoting linearity in the learned network representations. Towards this, we study two questions: (1) how does the Mixup loss that enforces linearity in the \emph{last} network layer propagate the linearity to the \emph{earlier} layers?; and (2) how does the enforcement of stronger Mixup loss on more than two data points affect the convergence of training? We empirically investigate these properties of Mixup on vision datasets such as CIFAR-10, CIFAR-100 and SVHN. Our results show that supervised Mixup training does not make \emph{all} the network layers linear; in fact the \emph{intermediate layers} become more non-linear during Mixup training compared to a network that is trained \emph{without} Mixup. However, when Mixup is used as an unsupervised loss, we observe that all the network layers become more linear resulting in faster training convergence.