Results 151 to 160 of about 523,565 (314)

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

Compromise-free Bayesian neural networks [PDF]

open access: green, 2020
Kamran Javid   +3 more
openalex   +1 more source

Deep Learning‐Assisted Design of Mechanical Metamaterials

open access: yesAdvanced Intelligent Discovery, EarlyView.
This review examines the role of data‐driven deep learning methodologies in advancing mechanical metamaterial design, focusing on the specific methodologies, applications, challenges, and outlooks of this field. Mechanical metamaterials (MMs), characterized by their extraordinary mechanical behaviors derived from architected microstructures, have ...
Zisheng Zong   +5 more
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

Preoperative endometrial cancer risk stratification in endometrial cancer (ENDORISK) by a Bayesian network model: an ENITEC development and external validation study

open access: green, 2020
Casper Reijnen   +29 more
openalex   +1 more source

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