Digital materials ecosystem: from databases to AI agents for autonomous discovery

Цифровая экосистема материалов: от баз данных к ИИ-агентам для автономного поиска
Di Zhang, Xue Jia, Yuhang Wang, Heng Liu, Qian Wang, Seong‐Hoon Jang, Daksh Shah, Songbo Ye, Hung Ba Tran, Hao Li
2026-01-01

automated synthesisautonomous materials discoverydigital materials ecosystemhigh-throughput characterizationstructure-property relationships
The concept of a digital materials ecosystem represents a new paradigm in materials research, where data, theory, and automation are integrated into a unified and iterative framework. By combining reliable databases, physical frameworks, and intelligent data analysis, materials discovery is evolving from empirical exploration toward a systematic and predictive science. The rapid growth of data and artificial intelligence (AI) has enabled the identification of complex structure-property relationships, while advances in automated synthesis and high-throughput characterization are closing the loop between prediction and validation. Looking forward, the field must focus on building trustworthy and benchmarked datasets, developing interpretable and high-precision models, and designing AI tools that embody human scientific reasoning. Equally important is ensuring standardization and consistency between digital inputs and experimental responses. Together, these efforts will transform materials discovery from data accumulation into genuine knowledge generation, paving the way for an autonomous and self-improving research ecosystem that accelerates both fundamental understanding and technological innovation.
1
A digital materials ecosystem integrates databases, physical theory, data analysis, automation, synthesis, and characterization into an iterative discovery framework.
2
Automated synthesis and high-throughput characterization increasingly close the loop between computational predictions and experimental validation.
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Materials discovery is shifting from empirical exploration toward systematic and predictive science through AI-enabled identification of complex structure–property relationships.
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Progress requires trustworthy benchmarked datasets, interpretable high-precision models, and AI tools capable of incorporating human scientific reasoning.
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Standardized and consistent links between digital inputs and experimental responses are essential for autonomous, self-improving materials research.

digital materials ecosystem for autonomous materials discovery

integration of materials data, theory, AI, and automated experimentation to enable predictive, interpretable, trustworthy, and self-improving materials discovery

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2026-01-01
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Authors
Di Zhang
Xue Jia
Yuhang Wang
Heng Liu
Qian Wang
Seong‐Hoon Jang
Daksh Shah
Songbo Ye
Hung Ba Tran
Hao Li
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