Harnessing quantum power:Revolutionizing materials design through advanced quantum computation  

作　　者：Zikang Guo Rui Li Xianfeng He Jiang Guo Shenghong Ju 

机构地区：[1]China-UK Low Carbon College,Shanghai Jiao Tong University,Shanghai,China [2]Graduate School of Frontier Science,The University of Tokyo,Kashiwa,Chiba,Japan [3]Materials Genome Initiative Center,School of Material Science and Engineering,Shanghai Jiao Tong University,Shanghai,China

出　　处：《Materials Genome Engineering Advances》2024年第4期2-25,共24页材料基因工程前沿(英文)

基　　金：supported by the Shanghai Key Fundamental Research Grant(No.21JC1403300).

摘　　要：The design of advanced materials for applications in areas of photovoltaics,energy storage,and structural engineering has made significant strides.However,the rapid proliferation of candidate materials—characterized by structural complexity that complicates the relationships between features—presents substantial challenges in manufacturing,fabrication,and characterization.This review introduces a comprehensive methodology for materials design using cutting-edge quantum computing,with a particular focus on quadratic unconstrained binary optimization(QUBO)and quantum machine learning(QML).We introduce the loop framework for QUBO-empowered materials design,including constructing high-quality datasets that capture critical material properties,employing tailored computational methods for precise material modeling,developing advanced figures of merit to evaluate performance metrics,and utilizing quantum optimization algorithms to discover optimal materials.In addition,we delve into the core principles of QML and illustrate its transformative potential in accelerating material discovery through a range of quantum simulations and innovative adaptations.The review also highlights advanced active learning strategies that integrate quantum artificial intelligence,offering a more efficient pathway to explore the vast,complex material design space.Finally,we discuss the key challenges and future opportunities for QML in material design,emphasizing their potential to revolutionize the field and facilitate groundbreaking innovations.

关 键 词：active learning framework materials design and optimization quadratic unconstrained binary optimization quantum machine learning 

分 类 号：O41[理学—理论物理]