Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook
Advanced Intelligent Discovery, EarlyView.Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang +4 more
wiley +1 more source
Using a Graph Convolutional Neural Network Model to Identify Bile Salt Export Pump Inhibitors. [PDF]
ACS Omega, 2023 AbdulHameed MDM, Liu R, Wallqvist A.
europepmc +1 more source
Integrating Convolutional, Transformer, and Graph Neural Networks for Precision Agriculture and Food Security [PDF]
Esraa A. Mahareek +2 more
openalex +1 more source
Advanced Intelligent Discovery, EarlyView.This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng +4 more
wiley +1 more source
Deciphering tissue heterogeneity from spatially resolved transcriptomics by the autoencoder-assisted graph convolutional neural network. [PDF]
Front Genet, 2023 Li X, Huang W, Xu X, Zhang HY, Shi Q.
europepmc +1 more source
Brain Age Prediction Using Multi-Hop Graph Attention Combined with Convolutional Neural Network [PDF]
Heejoo Lim +5 more
openalex +1 more source
Advanced Intelligent Discovery, EarlyView.This paper presents a computer vision (deep learning) pipeline integrating YOLOv8 and YOLOv9 for automated detection, segmentation, and analysis of rosette cellulose synthase complexes in freeze‐fracture electron microscopy images. The study explores curated dataset expansion for model improvement and highlights pipeline accuracy, speed ...
Siri Mudunuri +6 more
wiley +1 more source
Iterated Residual Graph Convolutional Neural Network for Personalized Three-Dimensional Reconstruction of Left Myocardium from Cardiac MR Images. [PDF]
Sensors (Basel), 2023 Wang X, Yuan Y, Liu M, Niu Y.
europepmc +1 more source
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source
Exact Combinatorial Optimization with Graph Convolutional Neural Networks [PDF]
, 2019 Maxime Gasse +4 more
openalex +1 more source