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Abstract The development of a materials synthesis route is usually based on heuristics and experience. A possible new approach would be to apply data-driven approaches to learn the patterns of synthesis from past experience and use them to predict the syntheses of novel materials. However, this route is impeded by the lack of a large-scale database of synthesis formulations. In this work, we applied advanced machine learning and natural language processing techniques to construct a dataset of 35,675 solution-based synthesis procedures extracted from the scientific literature. Each procedure contains essential synthesis information including the precursors and target materials, their quantities, and the synthesis actions and corresponding attributes. Every procedure is also augmented with the reaction formula. Through this work, we are making freely available the first large dataset of solution-based inorganic materials synthesis procedures.
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ULSA: unified language of synthesis actions for the representation of inorganic synthesis protocols
Applying AI power to predict syntheses of novel materials requires high-quality, large-scale datasets. Extraction of synthesis information from scientific publications is still challenging, especially for extracting synthesis actions, because of the lack of a comprehensive labeled dataset using a solid, robust, and well-established ontology for describing synthesis procedures. In this work, we propose the first unified language of synthesis actions (ULSA) for describing inorganic synthesis procedures. We created a dataset of 3040 synthesis procedures annotated by domain experts according to the proposed ULSA scheme. To demonstrate the capabilities of ULSA, we built a neural network-based model to map arbitrary inorganic synthesis paragraphs into ULSA and used it to construct synthesis flowcharts for synthesis procedures. Analysis of the flowcharts showed that (a) ULSA covers essential vocabulary used by researchers when describing synthesis procedures and (b) it can capture important features of synthesis protocols. The present work focuses on the synthesis protocols for solid-state, sol–gel, and solution-based inorganic synthesis, but the language could be extended in the future to include other synthesis methods. This work is an important step towards creating a synthesis ontology and a solid foundation for autonomous robotic synthesis.
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- Award ID(s):
- 1922372
- PAR ID:
- 10397930
- Date Published:
- Journal Name:
- Digital Discovery
- Volume:
- 1
- Issue:
- 3
- ISSN:
- 2635-098X
- Page Range / eLocation ID:
- 313 to 324
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/d1dd00034a
