The Materials Science Procedural Text Corpus: Annotating Materials Synthesis Procedures with Shallow Semantic Structures

Materials science literature contains millions of materials synthesis procedures described in unstructured natural language text. Large-scale analysis of these synthesis procedures would facilitate deeper scientific understanding of materials synthesis and enable automated synthesis planning. Such analysis requires extracting structured representations of synthesis procedures from the raw text as a first step. To facilitate the training and evaluation of synthesis extraction models, we introduce a dataset of 230 synthesis procedures annotated by domain experts with labeled graphs that express the semantics of the synthesis sentences. The nodes in this graph are synthesis operations and their typed arguments, and labeled edges specify relations between the nodes. We describe this new resource in detail and highlight some specific challenges to annotating scientific text with shallow semantic structure. We make the corpus available to the community to promote further research and development of scientific information extraction systems.

Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks

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 method for connecting scientific literature to synthesis insights. Starting from 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 arbitrary materials. 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 existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.