Autonomous materials synthesis via hierarchical active learning of nonequilibrium phase diagrams

Abstract

Autonomous experimentation enabled by artificial intelligence offers a new paradigm for accelerating scientific discovery. Nonequilibrium materials synthesis is emblematic of complex, resource-intensive experimentation whose acceleration would be a watershed for materials discovery. We demonstrate accelerated exploration of metastable materials through hierarchical autonomous experimentation governed by the Scientific Autonomous Reasoning Agent (SARA). SARA integrates robotic materials synthesis using lateral gradient laser spike annealing and optical characterization along with a hierarchy of AI methods to map out processing phase diagrams. Efficient exploration of the multidimensional parameter space is achieved with nested active learning cycles built upon advanced machine learning models that incorporate the underlying physics of the experiments and end-to-end uncertainty quantification. We demonstrate SARA's performance by autonomously mapping synthesis phase boundaries for the Bi₂O₃ system, leading to orders-of-magnitude acceleration in the establishment of a synthesis phase diagram that includes conditions for stabilizing δ-Bi₂O₃ at room temperature, a critical development for electrochemical technologies.

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