Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflowsOA
Data-driven approaches are attracting wide attention in the field of materials science due to their ca-pacity to unravel complex structure-activity relationships deriving from nonlinear interplay of materials properties across multiple scales.However,unlocking their potential in materials discovery and design requires addressing two main challenges:multi-disciplinary knowledge barriers across the entire ma-terials data lifecycle(acquisition,processing,and analysis),and the absence of an infrastructure that can accommodate the continuous proliferation of data volume,algorithms,and models.Here,we propose a multirole collaborative and co-constructive materials design ecosystem that restructures both the productive forces and the relations of production in materials design.By establishing a structured di-vision of labor and a customized materials design infrastructure with a workflow system that decouples control and data flows,our framework reduces inter-module dependencies and enables the flexible,scalable integration of heterogeneous resources.A case study on electrochemical storage materials design demonstrates that this approach can improve streamlined collaborative efficiency by at least 50%,highlighting its potential to accelerate materials design.This work establishes a new paradigm for building intelligent materials design platforms,characterized by dynamic composability instead of static integration,thereby fostering an open and sustainable ecosystem for future materials discovery.
Bing He;Zhou Jiang;Kaixuan Wang;Qingbao Wang;Zhicong Lai;Yueyu Zhang;Maxim Avdeev;Siqi Shi
State Key Laboratory of Materials for Advanced Nuclear Energy&School of Computer Engineering and Science,Shanghai University,Shanghai,200444,ChinaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Computer Engineering and Science,Shanghai University,Shanghai,200444,ChinaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Computer Engineering and Science,Shanghai University,Shanghai,200444,ChinaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Computer Engineering and Science,Shanghai University,Shanghai,200444,ChinaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Computer Engineering and Science,Shanghai University,Shanghai,200444,ChinaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Materials Science and Engineering,Shanghai University,Shanghai,200444,ChinaSchool of Chemistry,The University of Sydney,Sydney,NSW,2006,AustraliaState Key Laboratory of Materials for Advanced Nuclear Energy&School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China Materials Genome Institute,Shanghai University,Shanghai,200444,China
通用工业技术
Materials discovery and designMultirole collaborative and co-constructivematerials design ecosystemCustomized materials design infrastructureWorkflow system
《Journal of Materiomics》 2026 (2)
P.288-302,15
supported by the National Natural Science Foun-dation of China(Nos.92472207,52472223 and 12404265)the Science and Technology Commission of Shanghai Municipality(No.22160730100)the Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing(No.20DZ2294000).
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