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Active learning path-dependent properties using a cloud-based materials acceleration platform

delete2025-11-04
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OA
AI
D
Dan Guevarra
M
Michael J. Statt *
K
Kostiantyn Popovich
B
Brian A. Rohr *
J
John M. Gregoire
K
Kevin Tran
S
Santosh K. Suram
J
Joel A. Haber *
W
Willie Neiswanger *
DOI:10.1039/D5DD00325Cdelete
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Abstract

Abstract

En 中文
Solid state materials are central to many modern technologies in which a given material may be exposed to a variety of environments. The material properties often vary with the sequence of environments in an irreversible manner; resulting in a quintessential path-dependency in experimental observables. While sequential learning techniques have been effectively deployed for accelerating learning of state properties of materials; they often use a consistent environment path in all experiments. To elevate such techniques for making optimal decisions in experimental investigations of path-dependent properties; we introduce an iterated expected information gain acquisition function that optimizes over entire experimental trajectories. This approach is implemented within a cloud-based Materials Acceleration Platform architecture utilizing an event-driven stateful broker coupled with remote HELAO (Hierarchical Experimental Laboratory Automation and Orchestration) instances and an AI science manager. The platform's efficacy was demonstrated through a case study optimizing multi-step spectro-electrochemical experiments to identify optically stable potential windows in (Co–Ni–Sb)Oz metal oxides. The system successfully integrated AI-driven experiment design; remote laboratory automation; and cloud-based data infrastructure; validating the platform's capability for managing complex; adaptive; path-dependent workflows in materials discovery.
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Journal

Digital Discovery cover
Digital Discovery
IF:
5.6
Papers:
979
Citations:
1.7K

Organization

M
modelyst llc, palo alto, ca 94306, usa
Scholars:
3
Papers: 1
Citations: 0
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