From Platform to Knowledge Graph: Evolution of Laboratory Automation

• Published in: JACS Au Vol. 2; no. 2; pp. 292 - 309
• Main Authors: Bai, Jiaru, Cao, Liwei, Mosbach, Sebastian, Akroyd, Jethro, Lapkin, Alexei A, Kraft, Markus
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.02.2022
• Subjects: digital twin; chemistry digitalization; closed-loop optimization; laboratory automation; Knowledge graph
• ISSN: 2691-3704; 2691-3704
• DOI: 10.1021/jacsau.1c00438

High-fidelity computer-aided experimentation is becoming more accessible with the development of computing power and artificial intelligence tools. The advancement of experimental hardware also empowers researchers to reach a level of accuracy that was not possible in the past. Marching toward the next generation of self-driving laboratories, the orchestration of both resources lies at the focal point of autonomous discovery in chemical science. To achieve such a goal, algorithmically accessible data representations and standardized communication protocols are indispensable. In this perspective, we recategorize the recently introduced approach based on Materials Acceleration Platforms into five functional components and discuss recent case studies that focus on the data representation and exchange scheme between different components. Emerging technologies for interoperable data representation and multi-agent systems are also discussed with their recent applications in chemical automation. We hypothesize that knowledge graph technology, orchestrating semantic web technologies and multi-agent systems, will be the driving force to bring data to knowledge, evolving our way of automating the laboratory.