DataScribe将AI与材料设计流程深度结合,实现多目标优化与闭环研发。
DataScribe: An AI-Native, Policy-Aligned Web Platform for Multi-Objective Materials Design and Discovery
- 构建基于本体的数据融合框架,统一实验与计算数据
- 支持多目标多保真度贝叶斯优化,实现实时闭环迭代
- 适合高校及分布式实验室,兼顾性能与可持续性目标
材料发现的加速需要超越数据仓库的数字平台,将学习、优化和决策嵌入研究流程。我们提出DataScribe,一个面向材料设计的云原生AI平台,通过本体驱动的数据摄取和机器可操作的知识图谱,整合异构的实验与计算数据。平台集成符合FAIR原则的元数据捕获、模式与单位统一、不确定性感知的代理建模以及原生多目标多保真度贝叶斯优化,支持跨实验与计算管道的闭环‘提出-测量-学习’工作流。DataScribe作为应用层智能栈,将数据治理、优化与可解释性紧密结合,而非后期附加功能。通过电化学材料与高熵合金的案例验证,展示了端到端数据融合、实时优化与多目标权衡空间的可复现探索。通过将优化引擎、机器学习与公共及私有科学数据的统一访问直接嵌入数据基础设施,并支持学术与非营利机构免费使用,DataScribe可作为各类规模实验室(包括自驱动实验室与地理分布平台)的通用应用层基础架构,内置性能、可持续性与供应链意识目标支持。
原文摘要 · Abstract (English)
The acceleration of materials discovery requires digital platforms that go beyond data repositories to embed learning, optimization, and decision-making directly into research workflows. We introduce DataScribe, an AI-native, cloud-based materials discovery platform that unifies heterogeneous experimental and computational data through ontology-backed ingestion and machine-actionable knowledge graphs. The platform integrates FAIR-compliant metadata capture, schema and unit harmonization, uncertainty-aware surrogate modeling, and native multi-objective multi-fidelity Bayesian optimization, enabling closed-loop propose-measure-learn workflows across experimental and computational pipelines. DataScribe functions as an application-layer intelligence stack, coupling data governance, optimization, and explainability rather than treating them as downstream add-ons. We validate the platform through case studies in electrochemical materials and high-entropy alloys, demonstrating end-to-end data fusion, real-time optimization, and reproducible exploration of multi-objective trade spaces. By embedding optimization engines, machine learning, and unified access to public and private scientific data directly within the data infrastructure, and by supporting open, free use for academic and non-profit researchers, DataScribe functions as a general-purpose application-layer backbone for laboratories of any scale, including self-driving laboratories and geographically distributed materials acceleration platforms, with built-in support for performance, sustainability, and supply-chain-aware objectives.
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