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Mental health is a major global concern, yet findings remain fragmented across studies and databases, hindering integrative understanding and clinical translation. To address this gap, we present the Mental Disorders Knowledge Graph (MDKG)-a large-scale, contextualized knowledge graph built using large language models to unify evidence from biomedical literature and curated databases. MDKG comprises over 10 million relations, including nearly 1 million novel associations absent from existing resources. By structurally encoding contextual features such as conditionality, demographic factors, and co-occurring clinical attributes, the graph enables more nuanced interpretation and rapid expert validation, reducing evaluation time by up to 70%. Applied to predictive modeling in the UK Biobank, MDKG-enhanced representations yielded significant gains in predictive performance across multiple mental disorders. As a scalable and semantically enriched resource, MDKG offers a powerful foundation for accelerating psychiatric research and enabling interpretable, data-driven clinical insights.
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http://dx.doi.org/10.1038/s41467-025-62781-z | DOI Listing |
Mol Divers
September 2025
Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, Nanjing, 211198, China.
Drug absorption significantly influences pharmacokinetics. Accurately predicting human oral bioavailability (HOB) is essential for optimizing drug candidates and improving clinical success rates. The traditional method based on experiment is a common way to obtain HOB, but the experimental method is time-consuming and costly.
View Article and Find Full Text PDFJ Chem Inf Model
September 2025
Songshan Lake Materials Laboratory, Dongguan 523808, PR China.
Large language models (LLMs) have demonstrated transformative potential for materials discovery in condensed matter systems, but their full utility requires both broader application scenarios and integration with ab initio crystal structure prediction (CSP), density functional theory (DFT) methods and domain knowledge to benefit future inverse material design. Here, we develop an integrated computational framework combining language model-guided materials screening with genetic algorithm (GA) and graph neural network (GNN)-based CSP methods to predict new photovoltaic material. This LLM + CSP + DFT approach successfully identifies a previously overlooked oxide material with unexpected photovoltaic potential.
View Article and Find Full Text PDFProc Mach Learn Res
November 2024
Pretraining plays a pivotal role in acquiring generalized knowledge from large-scale data, achieving remarkable successes as evidenced by large models in CV and NLP. However, progress in the graph domain remains limited due to fundamental challenges represented by feature heterogeneity and structural heterogeneity. Recent efforts have been made to address feature heterogeneity via Large Language Models (LLMs) on text-attributed graphs (TAGs) by generating fixed-length text representations as node features.
View Article and Find Full Text PDFCureus
August 2025
Physiology, SGT University, Gurugram, IND.
Introduction Simulation-based training has been a vital part of medical education since Competency-Based Medical Education (CBME) was introduced, and new guidelines since 2023 have expanded to include simulation as a mandatory methodology of teaching. This method enables learners to build and develop both technical and non-technical abilities in a safe and controlled setting, enhancing their preparedness for real-life medical scenarios. Simulation-based training improves skill acquisition and retention and enhances learners' confidence, reduces anxiety, reinforces learning, corrects errors, and promotes reflective practice, in contrast with the traditional method of teaching.
View Article and Find Full Text PDFPLoS One
September 2025
School of Mechanical and Automotive Engineering, Qingdao University of Technology, Qingdao, Shandong, China.
Drug-target interaction (DTI) prediction is essential for the development of novel drugs and the repurposing of existing ones. However, when the features of drug and target are applied to biological networks, there is a lack of capturing the relational features of drug-target interactions. And the corresponding multimodal models mainly depend on shallow fusion strategies, which results in suboptimal performance when trying to capture complex interaction relationships.
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