Improving out-of-distribution generalization in graphs via hierarchical semantic environments

Out-of-distribution (OOD) generalization in the graph domain is challenging due to complex distribution shifts and a lack of environmental contexts. Recent methods attempt to enhance graph OOD generalization by generating flat environments. However, such flat environments come with inherent limitations to capture more complex data distributions. Considering the DrugOOD dataset, which contains diverse training environments (e.g., scaffold, size, etc.), flat contexts cannot sufficiently address its high heterogeneity. Thus, a new challenge is posed to generate more semantically enriched environments to enhance graph invariant learning for handling distribution shifts. In this paper, we propose a novel approach to generate hierarchical semantic environments for each graph. Firstly, given an input graph, we explicitly extract variant subgraphs from the input graph to generate proxy predictions on local environments. Then, stochastic attention mechanisms are employed to re-extract the subgraphs for regenerating global environments in a hierarchical manner. In addition, we introduce a new learning objective that guides our model to learn the diversity of environments within the same hierarchy while maintaining consistency across different hierarchies. This approach enables our model to consider the relationships between environments and facilitates robust graph invariant learning. Extensive experiments on real-world graph data have demonstrated the effectiveness of our framework. Particularly, in the challenging dataset DrugOOD, our method achieves up to 1.29\% and 2.83\% improvement over the best baselines on IC50 and EC50 prediction tasks, respectively.

Clinical Note Owns its Hierarchy: Multi-Level Hypergraph Neural Networks for Patient-Level Representation Learning

Leveraging knowledge from electronic health records (EHRs) to predict a patient's condition is essential to the effective delivery of appropriate care. Clinical notes of patient EHRs contain valuable information from healthcare professionals, but have been underused due to their difficult contents and complex hierarchies. Recently, hypergraph-based methods have been proposed for document classifications. Directly adopting existing hypergraph methods on clinical notes cannot sufficiently utilize the hierarchy information of the patient, which can degrade clinical semantic information by (1) frequent neutral words and (2) hierarchies with imbalanced distribution. Thus, we propose a taxonomy-aware multi-level hypergraph neural network (TM-HGNN), where multi-level hypergraphs assemble useful neutral words with rare keywords via note and taxonomy level hyperedges to retain the clinical semantic information. The constructed patient hypergraphs are fed into hierarchical message passing layers for learning more balanced multi-level knowledge at the note and taxonomy levels. We validate the effectiveness of TM-HGNN by conducting extensive experiments with MIMIC-III dataset on benchmark in-hospital-mortality prediction.

SPGP: Structure Prototype Guided Graph Pooling

While graph neural networks (GNNs) have been successful for node classification tasks and link prediction tasks in graph, learning graph-level representations still remains a challenge. For the graph-level representation, it is important to learn both representation of neighboring nodes, i.e., aggregation, and graph structural information. A number of graph pooling methods have been developed for this goal. However, most of the existing pooling methods utilize k-hop neighborhood without considering explicit structural information in a graph. In this paper, we propose Structure Prototype Guided Pooling (SPGP) that utilizes prior graph structures to overcome the limitation. SPGP formulates graph structures as learnable prototype vectors and computes the affinity between nodes and prototype vectors. This leads to a novel node scoring scheme that prioritizes informative nodes while encapsulating the useful structures of the graph. Our experimental results show that SPGP outperforms state-of-the-art graph pooling methods on graph classification benchmark datasets in both accuracy and scalability.

Sparse Structure Learning via Graph Neural Networks for Inductive Document Classification

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.