Results 181 to 190 of about 296,242 (293)

A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes

open access: yesAdvanced Intelligent Discovery, EarlyView.
Machine learning predicts activation energies for key steps in the water‐gas shift reaction on 92 MXenes. Random Forest is identified as the most accurate model. Reaction energy and reactant LogP emerge as key descriptors. The approach provides a predictive framework for catalyst design, grounded in density functional theory data and validated through ...
Kais Iben Nassar   +3 more
wiley   +1 more source

Comparative pharmacokinetics of voriconazole between elderly and young adult patients: a population pharmacokinetic study. [PDF]

open access: yesJ Pharm Policy Pract
Zaryab Zakria K   +11 more
europepmc   +1 more source

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

Evaluating Large Language Models for Decision Support in Minimally Invasive Spine Surgery Triage and Procedural Categories. [PDF]

open access: yesGlobal Spine J
Kartal A   +7 more
europepmc   +1 more source

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