Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks

Edward Kim, Zach Jensen, Alexander Van Grootel, Kevin Huang, Matthew Staib, Sheshera Mysore, Haw Shiuan Chang, Emma Strubell, Andrew McCallum, Stefanie Jegelka, Elsa Olivetti

Research output: Contribution to journalArticlepeer-review

86 Scopus citations

Abstract

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated, unsupervised method for connecting scientific literature to inorganic synthesis insights. Starting from the natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for any inorganic materials of interest. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties and that the model's behavior complements the existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Original languageEnglish
Pages (from-to)1194-1201
Number of pages8
JournalJournal of Chemical Information and Modeling
Volume60
Issue number3
DOIs
StatePublished - 23 Mar 2020
Externally publishedYes

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