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  5. Data from: Autonomous Materials Exploration by Integrating Automated Phase Identification and AI-Assisted Human Reasoning

Data from: Autonomous Materials Exploration by Integrating Automated Phase Identification and AI-Assisted Human Reasoning

File(s)
Thompson_README_2026.md (8.9 KB)
Thompson_XRD_csv.tar.gz (377.99 MB)
Permanent Link(s)
https://doi.org/10.7298/xrck-2516
https://hdl.handle.net/1813/121379
Collections
MSE - Monographs, Research and Papers
Author
Chang, Ming-Chiang
Amsler, Maximilian
Sutherland, Duncan
Ament, Sebastian
Gann, Katie
Zhou, Lan
Smieska, Louisa
Woll, Arthur
Gregoire, John
Gomes, Carla P.
Van Dover, Robert
Thompson, Michael O.
Abstract

These files contain data supporting all results reported in Ming-Chiang Chang et. al. Autonomous Materials Exploration by Integrating Automated Phase Identification and AI-Assisted Human Reasoning. In Ming-Chiang Chang et. al. we found by incorporating human input into an expanded SARA-H (SARA with human-in-the-loop) framework, we enhance the efficiency of the underlying reasoning process. Using synthetic benchmarks, we demonstrate the efficiency of our AI implementation and show that the human input can contribute to significant improvement in sampling efficiency. We conduct experimental active learning campaigns using robotic processing of thin-film samples of several oxide material systems, including Bi2O3, SnOx, and Bi–Ti–O, using lateral-gradient laser spike annealing to synthesize and kinetically trap metastable phases. We showcase the utility of human-in-the-loop autonomous experimentation for the Bi–Ti–O system, where we identify extensive processing domains that stabilize δ-Bi2O3 and Bi2Ti2O7, explore dwell-dependent ternary oxide phase behavior, and provide evidence confirming predictions that cationic substitutional doping of TiO2 with Bi inhibits the unfavorable transformation of the metastable anatase to the ground-state rutile phase. The autonomous methods we have developed enable the discovery of new materials and new understanding of materials synthesis and properties.

Description
Please cite as: Ming-Chiang Chang, Maximilian Amsler, Duncan Sutherland, Sebastian Ament, Katie Gann, Lan Zhou, Louisa Smieska, Arthur Woll, John Gregoire, Carla Gomes, Robert van Dover, Michael Thompson. (2026) Data from: Autonomous Materials Exploration by Integrating Automated Phase Identification and AI-Assisted Human Reasoning. [dataset] Cornell University Library eCommons Repository. https://doi.org/10.7298/xrck-2516
Sponsorship
Air Force Office of Scientific Research MURI award FA9550-18-1-0136.
Air Force Office of Scientific Research, DURIP award FA9550-23-1-0569
Schmidt Sciences AI2050 Senior Fellowship
Materials Solutions Network at CHESS (MSN-C) supported by Air Force Research Laboratory award FA8650-19-2-5220
National Science Foundation Expeditions award CCF-1522054
Cornell NanoScale Facility, a member of the National Nanotechnology Coordinated Infrastructure (NNCI), supported by the National Science Foundation (NNCI-2025233).
Date Issued
2026
Keywords
laser spike annealing
•
x-ray diffraction
•
autonomous exploration
•
self-driving labs
Rights
Attribution 4.0 International
Rights URI
https://creativecommons.org/licenses/by/4.0/
Type
dataset

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