Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy
Advanced Science, EarlyView.A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim +5 more
wiley +1 more source
Early Retinal UCHL1 Dysregulation Coupled With Synaptic Loss Reflects Alzheimer's Disease Severity
Advanced Science, EarlyView.This study identifies synapse‐enriched deubiquitinase UCHL1 as an early Aβ‐responsive regulator of retinal synaptopathy in Alzheimer's disease. Retinal UCHL1 loss accompanies excitatory synapse degeneration, p75NTR activation, and neuroinflammation, and predicts Braak stage and cognitive decline. Aβ42 fibrils trigger synaptic and UCHL1 depletion before
Altan Rentsendorj +25 more
wiley +1 more source
Medical Applications of Graph Convolutional Networks Using Electronic Health Records: A Scoping Review. [PDF]
CureusHoyt G +4 more
europepmc +1 more source
Advanced Science, EarlyView.Using single‐cell transcriptomic and epigenomic profiling, researchers mapped microglial dysfunction across the lifespan of db/db mice. The authors uncovered a nonlinear microglial remodeling featuring early inflammatory priming, a mid‐stage transcriptional inflection, and late dysfunction.
Jizhou Zhang +6 more
wiley +1 more source
Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design
Advanced Science, EarlyView.A large language model (LLM) based pipeline is developed to automatically extract a comprehensive and accurate multicomponent alloy database from literature corpus. The extracted dataset is integrated with sustainability indicators to identify potential alloys that outperform existing industrial benchmark materials in terms of both performance and ...
Aravindan Kamatchi Sundaram +4 more
wiley +1 more source
Correction to: The importance of graph databases and graph learning for clinical applications. [PDF]
Database (Oxford)europepmc +1 more source
Non-pharmacological traditional Chinese medicine interventions for depression: bibliometric mapping of Chinese databases and WoSCC, 2000-2025. [PDF]
Front Med (Lausanne)Dong S +6 more
europepmc +1 more source
Advanced Science, EarlyView.Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su +13 more
wiley +1 more source
Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics
Advanced Science, EarlyView.Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai +3 more
wiley +1 more source