Results 171 to 180 of about 274,936 (300)

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

open access: yesAdvanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi   +4 more
wiley   +1 more source

Large Language Model‐Informed Dual‐Track AI Framework for the Synergistic Design of Crack‐Free and High‐Strength Superalloys

open access: yesAdvanced Science, EarlyView.
This paper illustrates a knowledge‐augmented dual‐track AI framework for advanced superalloy design. First, Large Language Models translate metallurgical heuristics into explicit rules to rapidly prune a vast compositional search space. Subsequently, LLM‐distilled priors safely guide a reinforcement learning agent during autonomous process optimization,
Jian Yao   +9 more
wiley   +1 more source

Real‐Time Stress Visualization of Hydrogels Enabled by Supramolecularly Switched Stretch‐Induced Phase Separation

open access: yesAdvanced Science, EarlyView.
Supramolecular hydrogels enable real‐time visualization of mechanical stress through supramolecular switching mechanotransduction. Adamantane‐modified cellulose functions as a responsive domain that undergoes an on–off transition between hydrated and dehydrated states via reversible β‐cyclodextrin–adamantane complexation and decomplexation.
Sooyeon Noh   +7 more
wiley   +1 more source

A Phase‐Resolved Geometric Deep Learning Framework Maps Structural Determinants of Disease‐Associated Protein Aggregation and Guides Suppressor Design

open access: yesAdvanced Science, EarlyView.
SKALE 2.0 maps disease‐associated protein aggregation as a phase‐resolved structural process, linking mutation‐induced geometric perturbations to nucleation, elongation, and suppressor design. Across neurodegenerative proteins, the framework reveals cryptic aggregation vulnerabilities, separates phase‐concordant and phase‐switching mutations, and ...
Jia Shen Sio   +6 more
wiley   +1 more source

An exciting Approach to Theoretical Spectroscopy

open access: yesAdvanced Science, EarlyView.
ABSTRACT Theoretical spectroscopy, and more generally, electronic‐structure theory, are powerful concepts for describing the complex many‐body interactions in materials. They cover methods from ground‐state properties to lattice excitations and light‐matter interaction, including time‐resolved variants.
Martí Raya‐Moreno   +29 more
wiley   +1 more source

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