Xu Chu

Chaohe Zhang, Xu Chu, Liantao Ma et al.

Multimodal electronic health record (EHR) data are widely used in clinical applications. Conventional methods usually assume that each sample (patient) is associated with the unified observed modalities, and all modalities are available for each sample. However, missing modality caused by various clinical and social reasons is a common issue in real-world clinical scenarios. Existing methods mostly rely on solving a generative model that learns a mapping from the latent space to the original input space, which is an unstable ill-posed inverse problem. To relieve the underdetermined system, we propose a model solving a direct problem, dubbed learning with Missing Modalities in Multimodal healthcare data (M3Care). M3Care is an end-to-end model compensating the missing information of the patients with missing modalities to perform clinical analysis. Instead of generating raw missing data, M3Care imputes the task-related information of the missing modalities in the latent space by the auxiliary information from each patient's similar neighbors, measured by a task-guided modality-adaptive similarity metric, and thence conducts the clinical tasks. The task-guided modality-adaptive similarity metric utilizes the uncensored modalities of the patient and the other patients who also have the same uncensored modalities to find similar patients. Experiments on real-world datasets show that M3Care outperforms the state-of-the-art baselines. Moreover, the findings discovered by M3Care are consistent with experts and medical knowledge, demonstrating the capability and the potential of providing useful insights and explanations.

Yang Yao, Xin Wang, Zeyang Zhang et al. · tsinghua

Large language models (LLMs) have achieved great success in many fields, and recent works have studied exploring LLMs for graph discriminative tasks such as node classification. However, the abilities of LLMs for graph generation remain unexplored in the literature. Graph generation requires the LLM to generate graphs with given properties, which has valuable real-world applications such as drug discovery, while tends to be more challenging. In this paper, we propose LLM4GraphGen to explore the ability of LLMs for graph generation with systematical task designs and extensive experiments. Specifically, we propose several tasks tailored with comprehensive experiments to address key questions regarding LLMs' understanding of different graph structure rules, their ability to capture structural type distributions, and their utilization of domain knowledge for property-based graph generation. Our evaluations demonstrate that LLMs, particularly GPT-4, exhibit preliminary abilities in graph generation tasks, including rule-based and distribution-based generation. We also observe that popular prompting methods, such as few-shot and chain-of-thought prompting, do not consistently enhance performance. Besides, LLMs show potential in generating molecules with specific properties. These findings may serve as foundations for designing good LLMs based models for graph generation and provide valuable insights and further research.

Xu Chu, Hanlin Xue, Zhijie Tan et al.

The success of Large Language Models (LLMs) in various domains has led researchers to apply them to graph-related problems by converting graph data into natural language text. However, unlike graph data, natural language inherently has sequential order. We observe a counter-intuitive fact that when the order of nodes or edges in the natural language description of a graph is shuffled, despite describing the same graph, model performance fluctuates between high performance and random guessing. Additionally, due to LLMs' limited input context length, current methods typically randomly sample neighbors of target nodes as representatives of their neighborhood, which may not always be effective for accurate reasoning. To address these gaps, we introduce GraphSOS (Graph Sampling and Order Selection). This novel model framework features an Order Selector Module to ensure proper serialization order of the graph and a Subgraph Sampling Module to sample subgraphs with better structure for better reasoning. Furthermore, we propose Graph CoT obtained through distillation, and enhance LLM's reasoning and zero-shot learning capabilities for graph tasks through instruction tuning. Experiments on multiple datasets for node classification and graph question-answering demonstrate that GraphSOS improves LLMs' performance and generalization ability on graph tasks.

Xu Chu, Yang Lin, Jingyue Gao et al.

Drug-drug interactions (DDIs) are a major cause of preventable hospitalizations and deaths. Predicting the occurrence of DDIs helps drug safety professionals allocate investigative resources and take appropriate regulatory action promptly. Traditional DDI prediction methods predict DDIs based on the similarity between drugs. Recently, researchers revealed that predictive performance can be improved by better modeling the interactions between drug pairs with bilinear forms. However, the shallow models leveraging bilinear forms suffer from limitations on capturing complicated nonlinear interactions between drug pairs. To this end, we propose Multi-Label Robust Factorization Autoencoder (abbreviated to MuLFA) for DDI prediction, which learns a representation of interactions between drug pairs and has the capability of characterizing complicated nonlinear interactions more precisely. Moreover, a novel loss called CuXCov is designed to effectively learn the parameters of MuLFA. Furthermore, the decoder is able to generate high-risk chemical structures of drug pairs for specific DDIs, assisting pharmacists to better understand the relationship between drug chemistry and DDI. Experimental results on real-world datasets demonstrate that MuLFA consistently outperforms state-of-the-art methods; particularly, it increases 21:3% predictive performance compared to the best baseline for top 50 frequent DDIs.We also illustrate various case studies to demonstrate the efficacy of the chemical structures generated by MuLFA in DDI diagnosis.