Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows

Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows

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Bing He^a, Zhou Jiang^a, Kaixuan Wang^a, Qingbao Wang^a, Zhicong Lai^a, Yueyu Zhang^b, Maxim Avdeev^c, Siqi Shi^b^,^d^,^*

Journal of Materiomics | 2026, 12(2) : 101177

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Journal of Materiomics | 2026, 12(2): 101177

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Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows

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Bing He^a, Zhou Jiang^a, Kaixuan Wang^a, Qingbao Wang^a, Zhicong Lai^a, Yueyu Zhang^b, Maxim Avdeev^c, Siqi Shi^b^,^d^,^*

Affiliations

^aState Key Laboratory of Materials for Advanced Nuclear Energy & School of Computer Engineering and Science, Shanghai University, Shanghai, 200444, China

^bState Key Laboratory of Materials for Advanced Nuclear Energy & School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China

^cSchool of Chemistry, The University of Sydney, Sydney, NSW, 2006, Australia

^dMaterials Genome Institute, Shanghai University, Shanghai, 200444, China

Published: 2026-03-20 doi: 10.1016/j.jmat.2026.101177

Outline

Abstract

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Data-driven approaches are attracting wide attention in the field of materials science due to their capacity 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 materials 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 division 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.

Key words

Materials discovery and design / Multirole collaborative and co-constructive / materials design ecosystem / Customized materials design infrastructure / Workflow system

Cite this Article

Bing He, Zhou Jiang, Kaixuan Wang, Qingbao Wang, Zhicong Lai, Yueyu Zhang, Maxim Avdeev, Siqi Shi. Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows[J]. Journal of Materiomics, 2026 , 12 (2) : 101177 - . DOI: 10.1016/j.jmat.2026.101177

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Funding

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National Natural Science Foundation of China(92472207; 52472223; 12404265)
Science and Technology Commission of Shanghai Municipality(22160730100)
Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing(20DZ2294000)

Appendix

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Year 2026 volume 12 Issue 2

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Article Info

doi: 10.1016/j.jmat.2026.101177

Receive Date：2025-11-09
Online Date：2026-08-13
Published：2026-03-20

Article Data

Affiliations

History

Received：2025-11-09
Revised：2026-01-02
Accepted：2026-01-04

Funding

National Natural Science Foundation of China(92472207; 52472223; 12404265)

Science and Technology Commission of Shanghai Municipality(22160730100)

Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing(20DZ2294000)

Affiliations

^aState Key Laboratory of Materials for Advanced Nuclear Energy & School of Computer Engineering and Science, Shanghai University, Shanghai, 200444, China

^bState Key Laboratory of Materials for Advanced Nuclear Energy & School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China

^cSchool of Chemistry, The University of Sydney, Sydney, NSW, 2006, Australia

^dMaterials Genome Institute, Shanghai University, Shanghai, 200444, China

Corresponding:

^* State Key Laboratory of Materials for Advanced Nuclear Energy & School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China. E-mail address: sqshi@shu.edu.cn (S. Shi).

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表12种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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