The data on user behaviors is sparse given the vast array of user-item combinations. Attributes related to users (e.g., age), items (e.g., brand), and behaviors (e.g., co-purchase) serve as crucial input sources for item-item transitions of user's behavior prediction. While recent Transformer-based sequential recommender systems learn the attention matrix for each attribute to update item representations, the attention of a specific attribute is optimized by gradients from all input sources, leading to potential information mixture. Besides, Transformers mainly focus on intra-sequence attention for item attributes, neglecting cross-sequence relations and user attributes. Addressing these challenges, we propose the Attribute Transformer (AttrFormer) to learn attributes as explicit relations. This model transforms each type of attribute into an explicit relation defined in the feature space, and it ensures no information mixing among different input sources. Explicit relations introduce cross-sequence and intra-sequence relations. AttrFormer has novel relation-augmented heads to handle them at both the item and behavioral levels, seamlessly integrating the augmented heads into the multi-head attention mechanism. Furthermore, we employ position-to-position aggregation to refine behavior representation for users with similar patterns at the sequence level. To capture the subjective nature of user preferences, AttrFormer is trained using posterior targets where upcoming user behaviors follow a multinomial distribution with a Dirichlet prior. Our evaluations on four popular datasets, including Amazon (Toys & Games and Beauty) and MovieLens (1M and 25M versions), reveal that AttrFormer outperforms leading Transformer baselines, achieving around 20% improvement in NDCG@20 scores. Extensive ablation studies also demonstrate the efficiency of AttrFormer in managing long behavior sequences and inter-sequence relations.

Graph rationales are representative subgraph structures that best explain and support the graph neural network (GNN) predictions. Graph rationalization involves the joint identification of these subgraphs during GNN training, resulting in improved interpretability and generalization. GNN is widely used for node-level tasks such as paper classification and graph-level tasks such as molecular property prediction. However, on both levels, little attention has been given to GNN rationalization and the lack of training examples makes it difficult to identify the optimal graph rationales. In this work, we address the problem by proposing a unified data augmentation framework with two novel operations on environment subgraphs to rationalize GNN prediction. We define the environment subgraph as the remaining subgraph after rationale identification and separation. The framework efficiently performs rationale–environment separation in the representation space for a node’s neighborhood graph or a graph’s complete structure to avoid the high complexity of explicit graph decoding and encoding. We conduct experiments on 17 datasets spanning node classification, graph classification, and graph regression. Results demonstrate that our framework is effective and efficient in rationalizing and enhancing GNNs for different levels of tasks on graphs.

Large language models (LLMs), such as GPT4 and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs are mainly designed to process pure texts, there are many real-world scenarios where text data is associated with rich structure information in the form of graphs (e.g., academic networks, and e-commerce networks) or scenarios where graph data is paired with rich textual information (e.g., molecules with descriptions). Besides, although LLMs have shown their pure text-based reasoning ability, it is underexplored whether such ability can be generalized to graphs (i.e., graph-based reasoning). In this paper, we provide a systematic review of scenarios and techniques related to large language models on graphs. We first summarize potential scenarios of adopting LLMs on graphs into three categories, namely pure graphs, text-attributed graphs, and text-paired graphs. We then discuss detailed techniques for utilizing LLMs on graphs, including LLM as Predictor, LLM as Encoder, and LLM as Aligner, and compare the advantages and disadvantages of different schools of models. Furthermore, we discuss the real-world applications of such methods and summarize open-source codes and benchmark datasets. Finally, we conclude with potential future research directions in this fast-growing field.

Data imbalance is easily found in annotated data when the observations of certain continuous label values are difficult to collect for regression tasks. When they come to molecule and polymer property predictions, the annotated graph datasets are often small because labeling them requires expensive equipment and effort. To address the lack of examples of rare label values in graph regression tasks, we propose a semi-supervised framework to progressively balance training data and reduce model bias via self-training. The training data balance is achieved by (1) pseudo-labeling more graphs for under-represented labels with a novel regression confidence measurement and (2) augmenting graph examples in latent space for remaining rare labels after data balancing with pseudo-labels. The former is to identify quality examples from unlabeled data whose labels are confidently predicted and sample a subset of them with a reverse distribution from the imbalanced annotated data. The latter collaborates with the former to target a perfect balance using a novel label-anchored mixup algorithm. We perform experiments in seven regression tasks on graph datasets. Results demonstrate that the proposed framework significantly reduces the error of predicted graph properties, especially in under-represented label areas.

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and language data. In graph applications such as molecule and polymer property prediction, identifying representative subgraph structures named as graph rationales plays an essential role in the performance of graph neural networks. Existing graph pooling and/or distribution intervention methods suffer from the lack of examples to learn to identify optimal graph rationales. In this work, we introduce a new augmentation operation called environment replacement that automatically creates virtual data examples to improve rationale identification. We propose an efficient framework that performs rationale-environment separation and representation learning on the real and augmented examples in latent spaces to avoid the high complexity of explicit graph decoding and encoding. Comparing against recent techniques, experiments on seven molecular and four polymer datasets demonstrate the effectiveness and efficiency of the proposed augmentation-based graph rationalization framework. Data and the implementation of the proposed framework are publicly available https://github.com/liugangcode/GREA.