Results 151 to 160 of about 389,766 (311)

Synergistic Machine Learning Guided Discovery of ABa3(BSe3)2X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials

open access: yesAdvanced Science, EarlyView.
A synergistic framework for interpretable ML‐assisted target discovery of selenoborates is developed. ABa3(BSe3)2X (A = Rb, Cs; X = Cl, Br, I) are successfully predicted and synthesized, exhibiting significant potential to be promising IR functional materials. This work promotes the cooperation of ML technology and materials science.
Yihan Yun   +4 more
wiley   +1 more source

Replicating PET Hydrolytic Activity by Positioning Active Sites with Smaller Synthetic Protein Scaffolds

open access: yesAdvanced Science, EarlyView.
A workflow is proposed for the computational design of new‐to‐nature PET hydrolases by remodeling the protein scaffold. Starting from the functional motifs extracted from a template enzyme, designer enzymes are generated following four steps: scaffold remodeling, computational screening, experimental validation, and sequence refinement.
Yujing Ding   +4 more
wiley   +1 more source

Pushing the Frontiers: Artificial Intelligence (AI)‐Guided Programmable Concepts in Binary Self‐Assembly of Colloidal Nanoparticles

open access: yesAdvanced Science, EarlyView.
Colloidal nanoparticles self‐assembly advances towards intelligent, customized assembly through precise control of binary co‐assemblies. This review explores the evolution from monolithic to binary assemblies, highlighting how the AI‐guided programmable assembly approach has the potential to shift from passive assembly to active intelligent design.
Cancan Li   +5 more
wiley   +1 more source

Knowledge Distillation for Molecular Property Prediction: A Scalability Analysis

open access: yesAdvanced Science, EarlyView.
This study explores the effectiveness of knowledge distillation (KD) for molecular property prediction using graph neural networks. By leveraging KD, student models achieve improved scalability and predictive accuracy across domain‐specific and cross‐domain molecular datasets.
Rahul Sheshanarayana, Fengqi You
wiley   +1 more source

Bioinspired Liquid‐Free Ion‐Conductive Elastomers with Ultrahigh Mechanical Strength and Excellent Ionic Conductivity for Multifunctional Flexible Sensing Applications

open access: yesAdvanced Science, EarlyView.
⁻Inspired by the “brick wall” structure of pearl layer, FLICE‐110% liquid‐free ionic conductive elastomer had high mechanical strength (5.46 MPa), excellent ionic conductivity (3.29 × 10−4 S cm−1) and resilience. It can be used in smart music boxes, airplane wings and control manipulators.
Zequan Li   +13 more
wiley   +1 more source

Home - About - Disclaimer - Privacy