相关论文: Knowledge Graph Modulated Deep Learning for Limite…

In genome-scale constraint-based metabolic models, gene deletion strategies are essential for achieving growth-coupled production, where cell growth and target metabolite synthesis occur simultaneously. Despite the inherently networked…

Representation learning of graph-structured data is challenging because both graph structure and node features carry important information. Graph Neural Networks (GNNs) provide an expressive way to fuse information from network structure…

Large Language Models (LLMs) are being adopted at an unprecedented rate, yet still face challenges in knowledge-intensive domains like biomedicine. Solutions such as pre-training and domain-specific fine-tuning add substantial computational…

Knowledge graphs (KGs) are a popular way to organise information based on ontologies or schemas and have been used across a variety of scenarios from search to recommendation. Despite advances in KGs, representing knowledge remains a…

Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrices should be learned…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Multi-omics data offer unprecedented insights into complex biological systems, yet their high dimensionality, sparsity, and intricate interactions pose significant analytical challenges. Network-based approaches have advanced multi-omics…

Research done using model organisms has been fundamental to the biological understanding of human genes, diseases and phenotypes. Model organisms provide tractable systems for experiments to enhance understanding of biological mechanisms…

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified…

Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…

Graph Neural Networks (GNN) are reshaping our understanding of biomedicine and diseases by revealing the deep connections among genes and cells. As both algorithmic and biomedical technologies have advanced significantly, we're entering a…

Large language models (LLMs) are transforming the way information is retrieved with vast amounts of knowledge being summarized and presented via natural language conversations. Yet, LLMs are prone to highlight the most frequently seen…

Integrated Gradients (IG) is a common explainability technique to address the black-box problem of neural networks. Integrated gradients assumes continuous data. Graphs are discrete structures making IG ill-suited to graphs. In this work,…

The increased amount of multi-modal medical data has opened the opportunities to simultaneously process various modalities such as imaging and non-imaging data to gain a comprehensive insight into the disease prediction domain. Recent…

LLM-empowered multi-agent systems offer new potential to accelerate scientific discovery by generating novel research ideas. However, existing methods typically coordinate agents through temporary texts, such as drafts or chat logs; it is…

When a dynamical system can be modeled as a sequence of observations, Granger causality is a powerful approach for detecting predictive interactions between its variables. However, traditional Granger causal inference has limited utility in…

Drug discovery and development is a complex and costly process. Machine learning approaches are being investigated to help improve the effectiveness and speed of multiple stages of the drug discovery pipeline. Of these, those that use…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Graph Retrieval-Augmented Generation (GRAG or Graph RAG) architectures aim to enhance language understanding and generation by leveraging external knowledge. However, effectively capturing and integrating the rich semantic information…

Despite recent success in using the invariance principle for out-of-distribution (OOD) generalization on Euclidean data (e.g., images), studies on graph data are still limited. Different from images, the complex nature of graphs poses…