Gradient Rewiring for Editable Graph Neural Network Training

Deep neural networks are ubiquitously adopted in many applications, such as computer vision, natural language processing, and graph analytics. However, well-trained neural networks can make prediction errors after deployment as the world changes. \textit{Model editing} involves updating the base model to correct prediction errors with less accessible training data and computational resources. Despite recent advances in model editors in computer vision and natural language processing, editable training in graph neural networks (GNNs) is rarely explored. The challenge with editable GNN training lies in the inherent information aggregation across neighbors, which can lead model editors to affect the predictions of other nodes unintentionally. In this paper, we first observe the gradient of cross-entropy loss for the target node and training nodes with significant inconsistency, which indicates that directly fine-tuning the base model using the loss on the target node deteriorates the performance on training nodes. Motivated by the gradient inconsistency observation, we propose a simple yet effective \underline{G}radient \underline{R}ewiring method for \underline{E}ditable graph neural network training, named \textbf{GRE}. Specifically, we first store the anchor gradient of the loss on training nodes to preserve the locality. Subsequently, we rewire the gradient of the loss on the target node to preserve performance on the training node using anchor gradient. Experiments demonstrate the effectiveness of GRE on various model architectures and graph datasets in terms of multiple editing situations. The source code is available at \url{https://github.com/zhimengj0326/Gradient_rewiring_editing}

Reasoning Like a Doctor: Improving Medical Dialogue Systems via Diagnostic Reasoning Process Alignment

Medical dialogue systems have attracted significant attention for their potential to act as medical assistants. Enabling these medical systems to emulate clinicians' diagnostic reasoning process has been the long-standing research focus. Previous studies rudimentarily realized the simulation of clinicians' diagnostic process by fine-tuning language models on high-quality dialogue datasets. Nonetheless, they overly focus on the outcomes of the clinician's reasoning process while ignoring their internal thought processes and alignment with clinician preferences. Our work aims to build a medical dialogue system that aligns with clinicians' diagnostic reasoning processes. We propose a novel framework, Emulation, designed to generate an appropriate response that relies on abductive and deductive diagnostic reasoning analyses and aligns with clinician preferences through thought process modeling. Experimental results on two datasets confirm the efficacy of Emulation. Crucially, our framework furnishes clear explanations for the generated responses, enhancing its transparency in medical consultations.

Understanding Different Design Choices in Training Large Time Series Models

Inspired by Large Language Models (LLMs), Time Series Forecasting (TSF), a long-standing task in time series analysis, is undergoing a transition towards Large Time Series Models (LTSMs), aiming to train universal transformer-based models for TSF. However, training LTSMs on heterogeneous time series data poses unique challenges, including diverse frequencies, dimensions, and patterns across datasets. Recent endeavors have studied and evaluated various design choices aimed at enhancing LTSM training and generalization capabilities, spanning pre-processing techniques, model configurations, and dataset configurations. In this work, we comprehensively analyze these design choices and aim to identify the best practices for training LTSM. Moreover, we propose \emph{time series prompt}, a novel statistical prompting strategy tailored to time series data. Furthermore, based on the observations in our analysis, we introduce \texttt{LTSM-bundle}, which bundles the best design choices we have identified. Empirical results demonstrate that \texttt{LTSM-bundle} achieves superior zero-shot and few-shot performances compared to state-of-the-art LSTMs and traditional TSF methods on benchmark datasets.

MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction

Molecular property prediction (MPP) is a fundamental and crucial task in drug discovery. However, prior methods are limited by the requirement for a large number of labeled molecules and their restricted ability to generalize for unseen and new tasks, both of which are essential for real-world applications. To address these challenges, we present MolecularGPT for few-shot MPP. From a perspective on instruction tuning, we fine-tune large language models (LLMs) based on curated molecular instructions spanning over 1000 property prediction tasks. This enables building a versatile and specialized LLM that can be adapted to novel MPP tasks without any fine-tuning through zero- and few-shot in-context learning (ICL). MolecularGPT exhibits competitive in-context reasoning capabilities across 10 downstream evaluation datasets, setting new benchmarks for few-shot molecular prediction tasks. More importantly, with just two-shot examples, MolecularGPT can outperform standard supervised graph neural network methods on 4 out of 7 datasets. It also excels state-of-the-art LLM baselines by up to 16.6% increase on classification accuracy and decrease of 199.17 on regression metrics (e.g., RMSE) under zero-shot. This study demonstrates the potential of LLMs as effective few-shot molecular property predictors. The code is available at https://github.com/NYUSHCS/MolecularGPT.

GAugLLM: Improving Graph Contrastive Learning for Text-Attributed Graphs with Large Language Models

This work studies self-supervised graph learning for text-attributed graphs (TAGs) where nodes are represented by textual attributes. Unlike traditional graph contrastive methods that perturb the numerical feature space and alter the graph's topological structure, we aim to improve view generation through language supervision. This is driven by the prevalence of textual attributes in real applications, which complement graph structures with rich semantic information. However, this presents challenges because of two major reasons. First, text attributes often vary in length and quality, making it difficulty to perturb raw text descriptions without altering their original semantic meanings. Second, although text attributes complement graph structures, they are not inherently well-aligned. To bridge the gap, we introduce GAugLLM, a novel framework for augmenting TAGs. It leverages advanced large language models like Mistral to enhance self-supervised graph learning. Specifically, we introduce a mixture-of-prompt-expert technique to generate augmented node features. This approach adaptively maps multiple prompt experts, each of which modifies raw text attributes using prompt engineering, into numerical feature space. Additionally, we devise a collaborative edge modifier to leverage structural and textual commonalities, enhancing edge augmentation by examining or building connections between nodes. Empirical results across five benchmark datasets spanning various domains underscore our framework's ability to enhance the performance of leading contrastive methods as a plug-in tool. Notably, we observe that the augmented features and graph structure can also enhance the performance of standard generative methods, as well as popular graph neural networks. The open-sourced implementation of our GAugLLM is available at Github.

UniGLM: Training One Unified Language Model for Text-Attributed Graphs

Representation learning on text-attributed graphs (TAGs), where nodes are represented by textual descriptions, is crucial for textual and relational knowledge systems and recommendation systems. Currently, state-of-the-art embedding methods for TAGs primarily focus on fine-tuning language models (e.g., BERT) using structure-aware training signals. While effective, these methods are tailored for individual TAG and cannot generalize across various graph scenarios. Given the shared textual space, leveraging multiple TAGs for joint fine-tuning, aligning text and graph structure from different aspects, would be more beneficial. Motivated by this, we introduce a novel Unified Graph Language Model (UniGLM) framework, the first graph embedding model that generalizes well to both in-domain and cross-domain TAGs. Specifically, UniGLM is trained over multiple TAGs with different domains and scales using self-supervised contrastive learning. UniGLM includes an adaptive positive sample selection technique for identifying structurally similar nodes and a lazy contrastive module that is devised to accelerate training by minimizing repetitive encoding calculations. Extensive empirical results across 9 benchmark TAGs demonstrate UniGLM's efficacy against leading embedding baselines in terms of generalization (various downstream tasks and backbones) and transfer learning (in and out of domain scenarios). The code is available at https://github.com/NYUSHCS/UniGLM.

GraphFM: A Comprehensive Benchmark for Graph Foundation Model

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

Better Late Than Never: Formulating and Benchmarking Recommendation Editing

Recommendation systems play a pivotal role in suggesting items to users based on their preferences. However, in online platforms, these systems inevitably offer unsuitable recommendations due to limited model capacity, poor data quality, or evolving user interests. Enhancing user experience necessitates efficiently rectify such unsuitable recommendation behaviors. This paper introduces a novel and significant task termed recommendation editing, which focuses on modifying known and unsuitable recommendation behaviors. Specifically, this task aims to adjust the recommendation model to eliminate known unsuitable items without accessing training data or retraining the model. We formally define the problem of recommendation editing with three primary objectives: strict rectification, collaborative rectification, and concentrated rectification. Three evaluation metrics are developed to quantitatively assess the achievement of each objective. We present a straightforward yet effective benchmark for recommendation editing using novel Editing Bayesian Personalized Ranking Loss. To demonstrate the effectiveness of the proposed method, we establish a comprehensive benchmark that incorporates various methods from related fields. Codebase is available at https://github.com/cycl2018/Recommendation-Editing.

Towards a Unified Framework of Clustering-based Anomaly Detection

Unsupervised Anomaly Detection (UAD) plays a crucial role in identifying abnormal patterns within data without labeled examples, holding significant practical implications across various domains. Although the individual contributions of representation learning and clustering to anomaly detection are well-established, their interdependencies remain under-explored due to the absence of a unified theoretical framework. Consequently, their collective potential to enhance anomaly detection performance remains largely untapped. To bridge this gap, in this paper, we propose a novel probabilistic mixture model for anomaly detection to establish a theoretical connection among representation learning, clustering, and anomaly detection. By maximizing a novel anomaly-aware data likelihood, representation learning and clustering can effectively reduce the adverse impact of anomalous data and collaboratively benefit anomaly detection. Meanwhile, a theoretically substantiated anomaly score is naturally derived from this framework. Lastly, drawing inspiration from gravitational analysis in physics, we have devised an improved anomaly score that more effectively harnesses the combined power of representation learning and clustering. Extensive experiments, involving 17 baseline methods across 30 diverse datasets, validate the effectiveness and generalization capability of the proposed method, surpassing state-of-the-art methods.

E2GNN: Efficient Graph Neural Network Ensembles for Semi-Supervised Classification

This work studies ensemble learning for graph neural networks (GNNs) under the popular semi-supervised setting. Ensemble learning has shown superiority in improving the accuracy and robustness of traditional machine learning by combining the outputs of multiple weak learners. However, adopting a similar idea to integrate different GNN models is challenging because of two reasons. First, GNN is notorious for its poor inference ability, so naively assembling multiple GNN models would deteriorate the inference efficiency. Second, when GNN models are trained with few labeled nodes, their performance are limited. In this case, the vanilla ensemble approach, e.g., majority vote, may be sub-optimal since most base models, i.e., GNNs, may make the wrong predictions. To this end, in this paper, we propose an efficient ensemble learner--E2GNN to assemble multiple GNNs in a learnable way by leveraging both labeled and unlabeled nodes. Specifically, we first pre-train different GNN models on a given data scenario according to the labeled nodes. Next, instead of directly combing their outputs for label inference, we train a simple multi-layer perceptron--MLP model to mimic their predictions on both labeled and unlabeled nodes. Then the unified MLP model is deployed to infer labels for unlabeled or new nodes. Since the predictions of unlabeled nodes from different GNN models may be incorrect, we develop a reinforced discriminator to effectively filter out those wrongly predicted nodes to boost the performance of MLP. By doing this, we suggest a principled approach to tackle the inference issues of GNN ensembles and maintain the merit of ensemble learning: improved performance. Comprehensive experiments over both transductive and inductive settings, across different GNN backbones and 8 benchmark datasets, demonstrate the superiority of E2GNN.