Results 151 to 160 of about 442,254 (313)

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

open access: yesAdvanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

open access: yesAdvanced 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

Identification of Exhaled Volatile Organic Compounds Biomarkers for Lung Cancer Under Data‐Limited Conditions Using Data Augmentation and Multi‐View Feature Selection

open access: yesAdvanced Intelligent Discovery, EarlyView.
This work introduces a novel framework for identifying non‐small cell lung cancer biomarkers from hundreds of volatile organic compounds in breath, analyzed via gas chromatography‐mass spectrometry. This method integrates generative data augmentation and multi‐view feature selection, providing a stable and accurate solution for biomarker discovery in ...
Guancheng Ren   +10 more
wiley   +1 more source

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