Results 61 to 70 of about 15,587 (201)

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

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

Advanced 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, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Harnessing Phase Separation for the Development of High‐Performance Hydrogels

Advanced Science, EarlyView.
ABSTRACT Hydrogels are indispensable for the development of next‐generation bioelectronics, soft robotics, and biomedical devices, where their mechanical properties determine performance and reliability. Among strategies to enhance hydrogel mechanics, phase separation enables controlled heterogeneity resulting in gel networks that are reinforced by ...
Yue Shao, Yiming Ma, Baihao Shao, Molly M. Stevens   +3 more
wiley   +1 more source

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

Advanced 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, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

Physics‐Informed Machine Learning for Sustainable Alloy Design: Toward a Recyclable Unified Q&P Steel

Advanced Science, EarlyView.
A physics‐informed property‐bridging framework links high‐throughput hardness screening to tensile performance in quenching and partitioning steels. By transferring metallurgically guided representations across properties, a single alloy composition is designed to achieve multiple strength grades through heat‐treatment tuning alone, offering a ...
Xiaolu Wei, Yong Li, Chenchong Wang, Lingyu Wang, Xiang Song, Keming Mao, Yu Zhang, Wei Xu   +7 more
wiley   +1 more source

Single‐Atom Intercalation‐Driven Topological Ferroelectric Metal for High‐Performance Hydrogen Evolution Reaction

Advanced Science, EarlyView.
Single‐atom Cu intercalation enables porous AB3 monolayers to integrate ferroelectricity, metallicity, topology, and hydrogen evolution catalysis in one platform. Switchable FE polarization modulates work function and hydrogen adsorption thermodynamics, providing an electrically controllable route to activate basal‐plane HER activity in topological ...
Rongxuan Lu, Jian Zhang, Jialin Gong, Wenxian Li, Gang Zhang   +4 more
wiley   +1 more source

Interpretable Machine Learning Framework for Nb─Si Based Alloy Design with Enhanced Fracture Toughness

Advanced Science, EarlyView.
An interpretable machine learning framework integrating SHAP and PDP analysis identifies critical design descriptors from 139 physicochemical features for Nb─Si alloys. The framework achieves <7% prediction error and guides the discovery of Nb38.5Ti38.5Si3Zr18V2 alloy with 22.791 MPa·m1/2 fracture toughness, breaking the 20 MPa·m1/2 barrier.
Dezhi Chen, Chao Xu, Jingyue Yu, Qi Wang, Hongze Fang, Shuo Yin, Turab Lookman, Ruirun Chen   +7 more
wiley   +1 more source

Mitochondrial Carrier SLC25A13 Drives Ferroptosis Resistance and Immune Evasion via a STAT3–IFI6 Circuit in Breast Cancer

Advanced Science, EarlyView.
SLC25A13 is identified as an immunometabolic driver of triple‐negative breast cancer that sustains ferroptosis resistance and immune evasion through a STAT3–IFI6 circuit. Pharmacologic degradation of SLC25A13 restores ferroptosis sensitivity and enhances anti‐PD‐1 efficacy, highlighting a strategy to convert immune‐cold tumors into immunotherapy ...
Yingze Zhu, Yuhan Tang, Yingcui Chen, Zhuoqi Zhang, Yige Lu, Xinyue Wang, Qiyuan Shi, Wenhui Zhao, Hui Pang   +8 more
wiley   +1 more source

A Symmetric Cogeneration Fuel Cell for Coupled Production of Hydrogen, Ammonia and Formate

Advanced Science, EarlyView.
A symmetric cogeneration fuel cell integrating value‐added chemical synthesis with electricity generation by coupling formaldehyde oxidation with the nitrate reduction was developed. This work highlights the broader potential of symmetric cogeneration fuel cells as a general platform for rational reaction pairing, offering a practical pathway to lower ...
Yingjie Song, Peimiao Zou, Renhang Wang, Qi Zhang, Yisong Han, Christopher Waldron, Marc Walker, Ben G. Breeze, Shanwen Tao   +8 more
wiley   +1 more source

SuFEx‐Enabled Reprogramming of Flavonoids for Selective α‐Glucosidase Covalent Inhibition

Advanced Science, EarlyView.
Selective inhibition of intestinal α‐glucosidase remains limited by poor enzyme specificity and off‐target metabolic effects. Here, SuFEx click chemistry is used to reprogram natural flavonoids into covalent inhibitors with enhanced α‐glucosidase selectivity and controlled reactivity. This strategy enables effective regulation of carbohydrate digestion
Fengyu Guo, Liwei Zhang, Minlong Wang, Yanjin Du, Tianyu Zhang, Hao Chen, Jiazeng Sun, Yang Yu, Zude He, Jie An, Xiaoxu Zhang, Weilin Lin, Fazheng Ren, Pengjie Wang, Ping Liu   +14 more
wiley   +1 more source