Distinguishing Neighborhood Representations Through Reverse Process of GNNs for Heterophilic Graphs

Graph Neural Network (GNN) resembles the diffusion process, leading to the over-smoothing of learned representations when stacking many layers. Hence, the reverse process of message passing can sharpen the node representations by inverting the forward message propagation. The sharpened representations can help us to better distinguish neighboring nodes with different labels, such as in heterophilic graphs. In this work, we apply the design principle of the reverse process to the three variants of the GNNs. Through the experiments on heterophilic graph data, where adjacent nodes need to have different representations for successful classification, we show that the reverse process significantly improves the prediction performance in many cases. Additional analysis reveals that the reverse mechanism can mitigate the over-smoothing over hundreds of layers.

Local Vertex Colouring Graph Neural Networks

In recent years, there has been a significant amount of research focused on expanding the expressivity of Graph Neural Networks (GNNs) beyond the Weisfeiler-Lehman (1-WL) framework. While many of these studies have yielded advancements in expressivity, they have frequently come at the expense of decreased efficiency or have been restricted to specific types of graphs. In this study, we investigate the expressivity of GNNs from the perspective of graph search. Specifically, we propose a new vertex colouring scheme and demonstrate that classical search algorithms can efficiently compute graph representations that extend beyond the 1-WL. We show the colouring scheme inherits useful properties from graph search that can help solve problems like graph biconnectivity. Furthermore, we show that under certain conditions, the expressivity of GNNs increases hierarchically with the radius of the search neighbourhood. To further investigate the proposed scheme, we develop a new type of GNN based on two search strategies, breadth-first search and depth-first search, highlighting the graph properties they can capture on top of 1-WL. Our code is available at https://github.com/seanli3/lvc.

Generalization of Graph Neural Networks through the Lens of Homomorphism

Despite the celebrated popularity of Graph Neural Networks (GNNs) across numerous applications, the ability of GNNs to generalize remains less explored. In this work, we propose to study the generalization of GNNs through a novel perspective - analyzing the entropy of graph homomorphism. By linking graph homomorphism with information-theoretic measures, we derive generalization bounds for both graph and node classifications. These bounds are capable of capturing subtleties inherent in various graph structures, including but not limited to paths, cycles and cliques. This enables a data-dependent generalization analysis with robust theoretical guarantees. To shed light on the generality of of our proposed bounds, we present a unifying framework that can characterize a broad spectrum of GNN models through the lens of graph homomorphism. We validate the practical applicability of our theoretical findings by showing the alignment between the proposed bounds and the empirically observed generalization gaps over both real-world and synthetic datasets.

Problem-Solving Guide: Predicting the Algorithm Tags and Difficulty for Competitive Programming Problems

The recent program development industries have required problem-solving abilities for engineers, especially application developers. However, AI-based education systems to help solve computer algorithm problems have not yet attracted attention, while most big tech companies require the ability to solve algorithm problems including Google, Meta, and Amazon. The most useful guide to solving algorithm problems might be guessing the category (tag) of the facing problems. Therefore, our study addresses the task of predicting the algorithm tag as a useful tool for engineers and developers. Moreover, we also consider predicting the difficulty levels of algorithm problems, which can be used as useful guidance to calculate the required time to solve that problem. In this paper, we present a real-world algorithm problem multi-task dataset, AMT, by mainly collecting problem samples from the most famous and large competitive programming website Codeforces. To the best of our knowledge, our proposed dataset is the most large-scale dataset for predicting algorithm tags compared to previous studies. Moreover, our work is the first to address predicting the difficulty levels of algorithm problems. We present a deep learning-based novel method for simultaneously predicting algorithm tags and the difficulty levels of an algorithm problem given. All datasets and source codes are available at https://github.com/sronger/PSG_Predicting_Algorithm_Tags_and_Difficulty.

Test Time Embedding Normalization for Popularity Bias Mitigation

Popularity bias is a widespread problem in the field of recommender systems, where popular items tend to dominate recommendation results. In this work, we propose 'Test Time Embedding Normalization' as a simple yet effective strategy for mitigating popularity bias, which surpasses the performance of the previous mitigation approaches by a significant margin. Our approach utilizes the normalized item embedding during the inference stage to control the influence of embedding magnitude, which is highly correlated with item popularity. Through extensive experiments, we show that our method combined with the sampled softmax loss effectively reduces popularity bias compare to previous approaches for bias mitigation. We further investigate the relationship between user and item embeddings and find that the angular similarity between embeddings distinguishes preferable and non-preferable items regardless of their popularity. The analysis explains the mechanism behind the success of our approach in eliminating the impact of popularity bias. Our code is available at https://github.com/ml-postech/TTEN.

EPIC: Graph Augmentation with Edit Path Interpolation via Learnable Cost

Graph-based models have become increasingly important in various domains, but the limited size and diversity of existing graph datasets often limit their performance. To address this issue, we propose EPIC (Edit Path Interpolation via learnable Cost), a novel interpolation-based method for augmenting graph datasets. Our approach leverages graph edit distance to generate new graphs that are similar to the original ones but exhibit some variation in their structures. To achieve this, we learn the graph edit distance through a comparison of labeled graphs and utilize this knowledge to create graph edit paths between pairs of original graphs. With randomly sampled graphs from a graph edit path, we enrich the training set to enhance the generalization capability of classification models. We demonstrate the effectiveness of our approach on several benchmark datasets and show that it outperforms existing augmentation methods in graph classification tasks.

Hierarchical Graph Generation with $K^2$-trees

Generating graphs from a target distribution is a significant challenge across many domains, including drug discovery and social network analysis. In this work, we introduce a novel graph generation method leveraging $K^2$-tree representation which was originally designed for lossless graph compression. Our motivation stems from the ability of the $K^2$-trees to enable compact generation while concurrently capturing the inherent hierarchical structure of a graph. In addition, we make further contributions by (1) presenting a sequential $K^2$-tree representation that incorporates pruning, flattening, and tokenization processes and (2) introducing a Transformer-based architecture designed to generate the sequence by incorporating a specialized tree positional encoding scheme. Finally, we extensively evaluate our algorithm on four general and two molecular graph datasets to confirm its superiority for graph generation.

Robust Evaluation of Diffusion-Based Adversarial Purification

We question the current evaluation practice on diffusion-based purification methods. Diffusion-based purification methods aim to remove adversarial effects from an input data point at test time. The approach gains increasing attention as an alternative to adversarial training due to the disentangling between training and testing. Well-known white-box attacks are often employed to measure the robustness of the purification. However, it is unknown whether these attacks are the most effective for the diffusion-based purification since the attacks are often tailored for adversarial training. We analyze the current practices and provide a new guideline for measuring the robustness of purification methods against adversarial attacks. Based on our analysis, we further propose a new purification strategy showing competitive results against the state-of-the-art adversarial training approaches.

Feature Unlearning for Generative Models via Implicit Feedback

We tackle the problem of feature unlearning from a pretrained image generative model. Unlike a common unlearning task where an unlearning target is a subset of the training set, we aim to unlearn a specific feature, such as hairstyle from facial images, from the pretrained generative models. As the target feature is only presented in a local region of an image, unlearning the entire image from the pretrained model may result in losing other details in the remaining region of the image. To specify which features to unlearn, we develop an implicit feedback mechanism where a user can select images containing the target feature. From the implicit feedback, we identify a latent representation corresponding to the target feature and then use the representation to unlearn the generative model. Our framework is generalizable for the two well-known families of generative models: GANs and VAEs. Through experiments on MNIST and CelebA datasets, we show that target features are successfully removed while keeping the fidelity of the original models.