Rethinking Independent Cross-Entropy Loss For Graph-Structured Data

Graph neural networks (GNNs) have exhibited prominent performance in learning graph-structured data. Considering node classification task, based on the i.i.d assumption among node labels, the traditional supervised learning simply sums up cross-entropy losses of the independent training nodes and applies the average loss to optimize GNNs' weights. But different from other data formats, the nodes are naturally connected. It is found that the independent distribution modeling of node labels restricts GNNs' capability to generalize over the entire graph and defend adversarial attacks. In this work, we propose a new framework, termed joint-cluster supervised learning, to model the joint distribution of each node with its corresponding cluster. We learn the joint distribution of node and cluster labels conditioned on their representations, and train GNNs with the obtained joint loss. In this way, the data-label reference signals extracted from the local cluster explicitly strengthen the discrimination ability on the target node. The extensive experiments demonstrate that our joint-cluster supervised learning can effectively bolster GNNs' node classification accuracy. Furthermore, being benefited from the reference signals which may be free from spiteful interference, our learning paradigm significantly protects the node classification from being affected by the adversarial attack.

Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models

The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID) classification performance since they share the same representation learning model. In this work, we propose to detect OOD molecules by adopting an auxiliary diffusion model-based framework, which compares similarities between input molecules and reconstructed graphs. Due to the generative bias towards reconstructing ID training samples, the similarity scores of OOD molecules will be much lower to facilitate detection. Although it is conceptually simple, extending this vanilla framework to practical detection applications is still limited by two significant challenges. First, the popular similarity metrics based on Euclidian distance fail to consider the complex graph structure. Second, the generative model involving iterative denoising steps is time-consuming especially when it runs on the enormous pool of drugs. To address these challenges, our research pioneers an approach of Prototypical Graph Reconstruction for Molecular OOD Detection, dubbed as PGR-MOOD and hinges on three innovations: i) An effective metric to comprehensively quantify the matching degree of input and reconstructed molecules; ii) A creative graph generator to construct prototypical graphs that are in line with ID but away from OOD; iii) An efficient and scalable OOD detector to compare the similarity between test samples and pre-constructed prototypical graphs and omit the generative process on every new molecule. Extensive experiments on ten benchmark datasets and six baselines are conducted to demonstrate our superiority.

Retrieval-Enhanced Knowledge Editing for Multi-Hop Question Answering in Language Models

Large Language Models (LLMs) have shown proficiency in question-answering tasks but often struggle to integrate real-time knowledge updates, leading to potentially outdated or inaccurate responses. This problem becomes even more challenging when dealing with multi-hop questions since they require LLMs to update and integrate multiple knowledge pieces relevant to the questions. To tackle the problem, we propose the Retrieval-Augmented model Editing (RAE) framework tailored for multi-hop question answering. RAE first retrieves edited facts and then refines the language model through in-context learning. Specifically, our retrieval approach, based on mutual information maximization, leverages the reasoning abilities of LLMs to identify chain facts that na\"ive similarity-based searches might miss. Additionally, our framework incorporates a pruning strategy to eliminate redundant information from the retrieved facts, which enhances the editing accuracy and mitigates the hallucination problem. Our framework is supported by theoretical justification for its fact retrieval efficacy. Finally, comprehensive evaluation across various LLMs validates RAE's ability in providing accurate answers with updated knowledge.

Privacy-preserving Fine-tuning of Large Language Models through Flatness

The privacy concerns associated with the use of Large Language Models (LLMs) have grown recently with the development of LLMs such as ChatGPT. Differential Privacy (DP) techniques are explored in existing work to mitigate their privacy risks at the cost of generalization degradation. Our paper reveals that the flatness of DP-trained models' loss landscape plays an essential role in the trade-off between their privacy and generalization. We further propose a holistic framework to enforce appropriate weight flatness, which substantially improves model generalization with competitive privacy preservation. It innovates from three coarse-to-grained levels, including perturbation-aware min-max optimization on model weights within a layer, flatness-guided sparse prefix-tuning on weights across layers, and weight knowledge distillation between DP \& non-DP weights copies. Comprehensive experiments of both black-box and white-box scenarios are conducted to demonstrate the effectiveness of our proposal in enhancing generalization and maintaining DP characteristics. For instance, on text classification dataset QNLI, DP-Flat achieves similar performance with non-private full fine-tuning but with DP guarantee under privacy budget $\epsilon=3$, and even better performance given higher privacy budgets. Codes are provided in the supplement.

LETA: Learning Transferable Attribution for Generic Vision Explainer

Explainable machine learning significantly improves the transparency of deep neural networks~(DNN). However, existing work is constrained to explaining the behavior of individual model predictions, and lacks the ability to transfer the explanation across various models and tasks. This limitation results in explaining various tasks being time- and resource-consuming. To address this problem, we develop a pre-trained, DNN-based, generic explainer on large-scale image datasets, and leverage its transferability to explain various vision models for downstream tasks. In particular, the pre-training of generic explainer focuses on LEarning Transferable Attribution (LETA). The transferable attribution takes advantage of the versatile output of the target backbone encoders to comprehensively encode the essential attribution for explaining various downstream tasks. LETA guides the pre-training of the generic explainer towards the transferable attribution, and introduces a rule-based adaptation of the transferable attribution for explaining downstream tasks, without the need for additional training on downstream data. Theoretical analysis demonstrates that the pre-training of LETA enables minimizing the explanation error bound aligned with the conditional $\mathcal{V}$-information on downstream tasks. Empirical studies involve explaining three different architectures of vision models across three diverse downstream datasets. The experiment results indicate LETA is effective in explaining these tasks without the need for additional training on the data of downstream tasks.

PokeMQA: Programmable knowledge editing for Multi-hop Question Answering

Multi-hop question answering (MQA) is one of the challenging tasks to evaluate machine's comprehension and reasoning abilities, where large language models (LLMs) have widely achieved the human-comparable performance. Due to the dynamics of knowledge facts in real world, knowledge editing has been explored to update model with the up-to-date facts while avoiding expensive re-training or fine-tuning. Starting from the edited fact, the updated model needs to provide cascading changes in the chain of MQA. The previous art simply adopts a mix-up prompt to instruct LLMs conducting multiple reasoning tasks sequentially, including question decomposition, answer generation, and conflict checking via comparing with edited facts. However, the coupling of these functionally-diverse reasoning tasks inhibits LLMs' advantages in comprehending and answering questions while disturbing them with the unskilled task of conflict checking. We thus propose a framework, Programmable knowledge editing for Multi-hop Question Answering (PokeMQA), to decouple the jobs. Specifically, we prompt LLMs to decompose knowledge-augmented multi-hop question, while interacting with a detached trainable scope detector to modulate LLMs behavior depending on external conflict signal. The experiments on three LLM backbones and two benchmark datasets validate our superiority in knowledge editing of MQA, outperforming all competitors by a large margin in almost all settings and consistently producing reliable reasoning process.

Marginal Nodes Matter: Towards Structure Fairness in Graphs

In social network, a person located at the periphery region (marginal node) is likely to be treated unfairly when compared with the persons at the center. While existing fairness works on graphs mainly focus on protecting sensitive attributes (e.g., age and gender), the fairness incurred by the graph structure should also be given attention. On the other hand, the information aggregation mechanism of graph neural networks amplifies such structure unfairness, as marginal nodes are often far away from other nodes. In this paper, we focus on novel fairness incurred by the graph structure on graph neural networks, named \emph{structure fairness}. Specifically, we first analyzed multiple graphs and observed that marginal nodes in graphs have a worse performance of downstream tasks than others in graph neural networks. Motivated by the observation, we propose \textbf{S}tructural \textbf{Fair} \textbf{G}raph \textbf{N}eural \textbf{N}etwork (SFairGNN), which combines neighborhood expansion based structure debiasing with hop-aware attentive information aggregation to achieve structure fairness. Our experiments show \SFairGNN can significantly improve structure fairness while maintaining overall performance in the downstream tasks.

DiscoverPath: A Knowledge Refinement and Retrieval System for Interdisciplinarity on Biomedical Research

The exponential growth in scholarly publications necessitates advanced tools for efficient article retrieval, especially in interdisciplinary fields where diverse terminologies are used to describe similar research. Traditional keyword-based search engines often fall short in assisting users who may not be familiar with specific terminologies. To address this, we present a knowledge graph-based paper search engine for biomedical research to enhance the user experience in discovering relevant queries and articles. The system, dubbed DiscoverPath, employs Named Entity Recognition (NER) and part-of-speech (POS) tagging to extract terminologies and relationships from article abstracts to create a KG. To reduce information overload, DiscoverPath presents users with a focused subgraph containing the queried entity and its neighboring nodes and incorporates a query recommendation system, enabling users to iteratively refine their queries. The system is equipped with an accessible Graphical User Interface that provides an intuitive visualization of the KG, query recommendations, and detailed article information, enabling efficient article retrieval, thus fostering interdisciplinary knowledge exploration. DiscoverPath is open-sourced at https://github.com/ynchuang/DiscoverPath.

Hessian-aware Quantized Node Embeddings for Recommendation

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in recommender systems. Nevertheless, the process of searching and ranking from a large item corpus usually requires high latency, which limits the widespread deployment of GNNs in industry-scale applications. To address this issue, many methods compress user/item representations into the binary embedding space to reduce space requirements and accelerate inference. Also, they use the Straight-through Estimator (STE) to prevent vanishing gradients during back-propagation. However, the STE often causes the gradient mismatch problem, leading to sub-optimal results. In this work, we present the Hessian-aware Quantized GNN (HQ-GNN) as an effective solution for discrete representations of users/items that enable fast retrieval. HQ-GNN is composed of two components: a GNN encoder for learning continuous node embeddings and a quantized module for compressing full-precision embeddings into low-bit ones. Consequently, HQ-GNN benefits from both lower memory requirements and faster inference speeds compared to vanilla GNNs. To address the gradient mismatch problem in STE, we further consider the quantized errors and its second-order derivatives for better stability. The experimental results on several large-scale datasets show that HQ-GNN achieves a good balance between latency and performance.

ENGAGE: Explanation Guided Data Augmentation for Graph Representation Learning

The recent contrastive learning methods, due to their effectiveness in representation learning, have been widely applied to modeling graph data. Random perturbation is widely used to build contrastive views for graph data, which however, could accidentally break graph structures and lead to suboptimal performance. In addition, graph data is usually highly abstract, so it is hard to extract intuitive meanings and design more informed augmentation schemes. Effective representations should preserve key characteristics in data and abandon superfluous information. In this paper, we propose ENGAGE (ExplaNation Guided data AuGmEntation), where explanation guides the contrastive augmentation process to preserve the key parts in graphs and explore removing superfluous information. Specifically, we design an efficient unsupervised explanation method called smoothed activation map as the indicator of node importance in representation learning. Then, we design two data augmentation schemes on graphs for perturbing structural and feature information, respectively. We also provide justification for the proposed method in the framework of information theories. Experiments of both graph-level and node-level tasks, on various model architectures and on different real-world graphs, are conducted to demonstrate the effectiveness and flexibility of ENGAGE. The code of ENGAGE can be found: https://github.com/sycny/ENGAGE.