Results 121 to 130 of about 53,609 (254)

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

open access: yesAdvanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan   +8 more
wiley   +1 more source

Toward Predictive Theory in Single‐Atom Catalysis

open access: yesAdvanced Science, EarlyView.
A lifecycle‐oriented framework reframes modeling in single‐atom catalysis. By combining ensemble‐based descriptions with explicit validation against experimental observables, the approach defines the scope of theory across catalyst synthesis, activity, stability, and safety, clarifying where quantitative insight is possible and where interpretation ...
Andrea Ruiz‐Ferrando   +3 more
wiley   +1 more source

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

open access: yesAdvanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin   +11 more
wiley   +1 more source

Defensive Responses to Implicit Association Tests and Bias Awareness in an Implicit Bias Mitigation Training

open access: yesAdvances in Medical Education and Practice
Janice Sabin,1 Eric Mick,2 Ethan Eisdorfer,3 Majid Yazdani,4 Maria M Garcia,4 Janet Fraser Hale,5 Jill Terrien,5 Geraldine Puerto,2 Vennesa Duodu,2 Valerie Zolezzi-Wyndham,6 Joshua Rumbut,2 Joanne Calista,7 Olga Valdman,3 Stacy Potts,3 Jeroan Allison,2 ...
Sabin J   +16 more
doaj  

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

open access: yesAdvanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang   +2 more
wiley   +1 more source

Physics‐Based Compact Modeling of Advanced 3D Nanoscale Vertical NAND Flash Memory

open access: yesAdvanced Electronic Materials, EarlyView.
For advanced 3D NAND flash memory, a unified compact model for SPICE is proposed that spans from the intrinsic unit cell to the full string and captures the electrostatic coupling with adjacent inhibit strings. It can successfully predict read behavior, program/erase dynamics, and interactions between neighboring cells, reflecting array‐level behavior ...
Ilho Myeong, Seonho Shin, Ickhyun Song
wiley   +1 more source

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