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Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management

  • Artificial Intelligence Research Letter
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Abstract

Applying artificial intelligence to materials research requires abundant curated experimental data and the ability for algorithms to request new experiments. ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology)—an ontological framework and opensource software package—solves this problem by providing an abstraction layer for human- and machine-readable experiment specification, comprehensive and extensible (meta-) data capture, and structured data reporting. ESCALATE simplifies the initial data collection process, and its reporting and experiment generation mechanisms simplify machine learning integration. An initial ESCALATE implementation for metal halide perovskite crystallization was used to perform 55 rounds of algorithmically-controlled experiment plans, capturing 4336 individual experiments.

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Acknowledgments

We thank Alex Cristofaro (MIT Broad Institute) and Scott Novotney (Two-Six Labs) for helpful feedback in the development of the ESCALATE state space and file reporting mechanisms. This material is based upon the work supported by the Defense Advanced Research Projects Agency (DARPA) under Contract No. HR001118C0036. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of DARPA. This material is DISTRIBUTION A. Approved for public release: distribution unlimited. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. J.S. acknowledges the Henry Dreyfus Teacher-Scholar Award (TH-14-010).

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  1. Department of Chemistry, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania, 19041, USA

    Ian M. Pendleton, Gary Cattabriga, Mansoor Ani Najeeb & Alexander J. Norquist

  2. Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California, 94720, USA

    Zhi Li & Emory M. Chan

  3. Department of Computer Science, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania, 19041, USA

    Sorelle A. Friedler

  4. Department of Chemistry, Fordham University, 441 E. Fordham Road, The Bronx, New York, 10458, USA

    Joshua Schrier

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Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): A software pipeline for automated chemical experimentation and data management

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Pendleton, I.M., Cattabriga, G., Li, Z. et al. Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management. MRS Communications 9, 846–859 (2019). https://doi.org/10.1557/mrc.2019.72

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