相关论文: Improving Molecule Generation and Drug Discovery w…

Heterogeneous networks not only present a challenge of heterogeneity in the types of nodes and relations, but also the attributes and content associated with the nodes. While recent works have looked at representation learning on…

Humans can naturally understand an image in depth with the aid of rich knowledge accumulated from daily lives or professions. For example, to achieve fine-grained image recognition (e.g., categorizing hundreds of subordinate categories of…

LLMs are frequently used tools for conversational generation. Without additional information LLMs can generate lower quality responses due to lacking relevant content and hallucinations, as well as the perception of poor emotional…

Recent advances in graph neural networks (GNNs) have enabled more comprehensive modeling of molecules and molecular systems, thereby enhancing the precision of molecular property prediction and molecular simulations. Nonetheless, as the…

Knowledge graph completion aims to address the problem of extending a KG with missing triples. In this paper, we provide an approach GenKGC, which converts knowledge graph completion to sequence-to-sequence generation task with the…

Drug repurposing plays a critical role in accelerating treatment discovery, especially for complex and rare diseases. Biomedical knowledge graphs (KGs), which encode rich clinical associations, have been widely adopted to support this task.…

Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Knowledge graphs (KGs) are a powerful approach for integrating heterogeneous data and making inferences in biology and many other domains, but a coherent solution for constructing, exchanging, and facilitating the downstream use of…

Knowledge-intensive tasks pose a significant challenge for Machine Learning (ML) techniques. Commonly adopted methods, such as Large Language Models (LLMs), often exhibit limitations when applied to such tasks. Nevertheless, there have been…

Knowledge Graph Retrieval-Augmented Generation (KG-RAG) extends the RAG paradigm by incorporating structured knowledge from knowledge graphs, enabling Large Language Models (LLMs) to perform more precise and explainable reasoning. While…

Current knowledge graph (KG) construction methods are confirmatory, focusing on recovering known relationships rather than identifying novel or context-dependent nodes. This paper proposes a phenotype-driven and evidence-governed framework…

Drug repurposing is more relevant than ever due to drug development's rising costs and the need to respond to emerging diseases quickly. Knowledge graph embedding enables drug repurposing using heterogeneous data sources combined with…

Recent advances in large language models (LLMs) and the abundance of food data have resulted in studies to improve food understanding using LLMs. Despite several recommendation systems utilizing LLMs and Knowledge Graphs (KGs), there has…

Adopting Knowledge Graphs (KGs) as a structured, semantic-oriented, data representation model has significantly improved data integration, reasoning, and querying capabilities across different domains. This is especially true in modern…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Biological systems are governed by structured molecular interactions, where pathways, regulatory circuits, and functional gene relationships shape cellular behavior and disease progression. Much of this knowledge is naturally represented as…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccurate or hallucinated content. To tackle these issues,…