Event-driven data management with cloud computing for extensible materials acceleration platforms
Abstract
The materials research community is increasingly using automation and artificial intelligence (AI) to accelerate research and development. A materials acceleration platform (MAP) typically encompasses several experimental techniques or instruments to establish a synthesis-characterization-evaluation workflow. With the advancement of workflow orchestration software and AI experiment design, the scope and complexity of MAPs are increasing, however each MAP typically operates as a standalone entity with dedicated experiment, compute, and database resources. The data from each MAP is thus siloed until subsequent efforts to integrate data into complex schema such as knowledge graphs. To lower the latency of data integration and establish an extensible community of MAPs, we must expand our automation efforts to include data handling that is decoupled from the resources of each MAP. Event-driven pipelines are well established in the computational community for building decoupled data processing systems. Such pipelines can be difficult to implement de novo due to their distributed nature and complex error handling. Fortunately, the broader computational science community has established a suite of cloud services that are well suited for this task. By leveraging cloud computing resources to establish event-driven data management, the MAP community can better realize the ideals of extensibility and interoperability in materials chemistry research.
Copyright and License
© 2024 The Author(s). Published by the Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Acknowledgement
This work was primarily funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award DE-SC0023139 and the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Fuels from Sunlight Hub under Award DE-SC0021266. Additional support was provided by the Toyota Research Institute through their Accelerated Materials Design and Discovery program and the Resnick Sustainability Institute through an RSI Impact Grant.
Conflict of Interest
Modelyst LLC implements custom data management systems in a professional context. J. M. G. is a consultant for companies that aim to accelerate materials discovery.
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Additional details
- United States Department of Energy
- DE-SC0023139
- United States Department of Energy
- DE-SC0021266
- Toyota Research Institute
- Resnick Sustainability Institute
- Caltech groups
- Liquid Sunlight Alliance, Resnick Sustainability Institute