Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowledge and represent molecular structures across different levels of granularity. To address these limitations, we propose a paradigm shift by encoding molecular graphs into heterogeneous structures, introducing a novel framework: Knowledge-aware Contrastive Heterogeneous Molecular Graph Learning (KCHML). This approach leverages contrastive learning to enrich molecular representations with embedded external knowledge. KCHML conceptualizes molecules through three distinct graph views--molecular, elemental, and pharmacological--enhanced by heterogeneous molecular graphs and a dual message-passing mechanism. This design offers a comprehensive representation for property prediction, as well as for downstream tasks such as drug-drug interaction (DDI) prediction. Extensive benchmarking demonstrates KCHML's superiority over state-of-the-art molecular property prediction models, underscoring its ability to capture intricate molecular features.

Graph-level anomaly detection (GLAD) has already gained significant importance and has become a popular field of study, attracting considerable attention across numerous downstream works. The core focus of this domain is to capture and highlight the anomalous information within given graph datasets. In most existing studies, anomalies are often the instances of few. The stark imbalance misleads current GLAD methods to focus on learning the patterns of normal graphs more, further impacting anomaly detection performance. Moreover, existing methods predominantly utilize the inherent features of nodes to identify anomalous graph patterns which is approved suboptimal according to our experiments. In this work, we propose an imbalanced GLAD method via counterfactual augmentation and feature learning. Specifically, we first construct anomalous samples based on counterfactual learning, aiming to expand and balance the datasets. Additionally, we construct a module based on Graph Neural Networks (GNNs), which allows us to utilize degree attributes to complement the inherent attribute features of nodes. Then, we design an adaptive weight learning module to integrate features tailored to different datasets effectively to avoid indiscriminately treating all features as equivalent. Furthermore, extensive baseline experiments conducted on public datasets substantiate the robustness and effectiveness. Besides, we apply the model to brain disease datasets, which can prove the generalization capability of our work. The source code of our work is available online.

Graph structure patterns are widely used to model different area data recently. How to detect anomalous graph information on these graph data has become a popular research problem. The objective of this research is centered on the particular issue that how to detect abnormal graphs within a graph set. The previous works have observed that abnormal graphs mainly show node-level and graph-level anomalies, but these methods equally treat two anomaly forms above in the evaluation of abnormal graphs, which is contrary to the fact that different types of abnormal graph data have different degrees in terms of node-level and graph-level anomalies. Furthermore, abnormal graphs that have subtle differences from normal graphs are easily escaped detection by the existing methods. Thus, we propose a multi-representations space separation based graph-level anomaly-aware detection framework in this paper. To consider the different importance of node-level and graph-level anomalies, we design an anomaly-aware module to learn the specific weight between them in the abnormal graph evaluation process. In addition, we learn strictly separate normal and abnormal graph representation spaces by four types of weighted graph representations against each other including anchor normal graphs, anchor abnormal graphs, training normal graphs, and training abnormal graphs. Based on the distance error between the graph representations of the test graph and both normal and abnormal graph representation spaces, we can accurately determine whether the test graph is anomalous. Our approach has been extensively evaluated against baseline methods using ten public graph datasets, and the results demonstrate its effectiveness.

Relation Extraction (RE) is a crucial task in Information Extraction, which entails predicting relationships between entities within a given sentence. However, extending pre-trained RE models to other languages is challenging, particularly in real-world scenarios where Cross-Lingual Relation Extraction (XRE) is required. Despite recent advancements in Prompt-Learning, which involves transferring knowledge from Multilingual Pre-trained Language Models (PLMs) to diverse downstream tasks, there is limited research on the effective use of multilingual PLMs with prompts to improve XRE. In this paper, we present a novel XRE algorithm based on Prompt-Tuning, referred to as Prompt-XRE. To evaluate its effectiveness, we design and implement several prompt templates, including hard, soft, and hybrid prompts, and empirically test their performance on competitive multilingual PLMs, specifically mBART. Our extensive experiments, conducted on the low-resource ACE05 benchmark across multiple languages, demonstrate that our Prompt-XRE algorithm significantly outperforms both vanilla multilingual PLMs and other existing models, achieving state-of-the-art performance in XRE. To further show the generalization of our Prompt-XRE on larger data scales, we construct and release a new XRE dataset- WMT17-EnZh XRE, containing 0.9M English-Chinese pairs extracted from WMT 2017 parallel corpus. Experiments on WMT17-EnZh XRE also show the effectiveness of our Prompt-XRE against other competitive baselines. The code and newly constructed dataset are freely available at \url{https://github.com/HSU-CHIA-MING/Prompt-XRE}.