Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping

Journal Article · 15 February 2022 · Frontiers in Physics

DOI: https://doi.org/10.3389/fphy.2022.815863 · OSTI ID:1869808

Kusne, A. Gilad ^[1]; McDannald, Austin ^[2]; DeCost, Brian ^[2]; Oses, Corey ^[3]; Toher, Cormac ^[3]; Curtarolo, Stefano ^[3]; Mehta, Apurva ^[4]; Takeuchi, Ichiro ^[5]

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1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Maryland, College Park, MD (United States)
2. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
3. Duke Univ., Durham, NC (United States)
4. SLAC National Accelerator Lab., Menlo Park, CA (United States)
5. Univ. of Maryland, College Park, MD (United States)

Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive bias AI, has grown from a focus on data analysis to now controlling experiment design, simulation, execution and analysis in closed-loop autonomous systems. The CAMEO (closed-loop autonomous materials exploration and optimization) algorithm employs scientific AI to address two tasks: learning a material system’s composition-structure relationship and identifying materials compositions with optimal functional properties. By integrating these, accelerated materials screening across compositional phase diagrams was demonstrated, resulting in the discovery of a best-in-class phase change memory material. Key to this success is the ability to guide subsequent measurements to maximize knowledge of the composition-structure relationship, or phase map. In this work we investigate the benefits of incorporating varying levels of prior physical knowledge into CAMEO’s autonomous phase-mapping. This includes the use of ab-initio phase boundary data from the AFLOW repositories, which has been shown to optimize CAMEO’s search when used as a prior.

• Research Organization: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-76SF00515
• OSTI ID: 1869808
• Journal Information: Frontiers in Physics, Journal Name: Frontiers in Physics Vol. 10; ISSN 2296-424X
• Publisher: Frontiers Research FoundationCopyright Statement
• Country of Publication: United States
• Language: English